Molecule SMILES: CC1CC=C(C1)C(N)=O
Rotational constants A, B, C (GHz): 3.71811, 0.97798, 0.7978
Dipole moment mu (Debye): 3.6349
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1443.5618
Zero-point vibrational energy (Hartree): 0.171387
Internal energy at 0 K (Hartree): -403.208791
Internal energy at 298.15 K (Hartree): -403.199476
Enthalpy at 298.15 K (Hartree): -403.198532
Free energy at 298.15 K (Hartree): -403.243146
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1964.0680294961
Atomization energy at 298.15 K (kcal/mol): -1975.9982306041
Atomization enthalpy at 298.15 K (kcal/mol): -1987.260134627
Atomization free energy at 298.15 K (kcal/mol): -1829.3776152091