Molecule SMILES: CCC1=CCN(C1=O)C
Rotational constants A, B, C (GHz): 2.95873, 1.25389, 0.95167
Dipole moment mu (Debye): 3.5502
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1295.2971
Zero-point vibrational energy (Hartree): 0.171128
Internal energy at 0 K (Hartree): -403.210954
Internal energy at 298.15 K (Hartree): -403.201529
Enthalpy at 298.15 K (Hartree): -403.200585
Free energy at 298.15 K (Hartree): -403.2454
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -1965.4253314631
Atomization energy at 298.15 K (kcal/mol): -1977.2865065811
Atomization enthalpy at 298.15 K (kcal/mol): -1988.548410604
Atomization free energy at 298.15 K (kcal/mol): -1830.7920204951