Molecule SMILES: CC1CC=C(C1)NC=O
Rotational constants A, B, C (GHz): 3.25162, 1.02226, 0.80123
Dipole moment mu (Debye): 3.0003
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1435.0706
Zero-point vibrational energy (Hartree): 0.171746
Internal energy at 0 K (Hartree): -403.199476
Internal energy at 298.15 K (Hartree): -403.190448
Enthalpy at 298.15 K (Hartree): -403.189504
Free energy at 298.15 K (Hartree): -403.233962
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1958.2227831611
Atomization energy at 298.15 K (kcal/mol): -1970.3330793521
Atomization enthalpy at 298.15 K (kcal/mol): -1981.594983375
Atomization free energy at 298.15 K (kcal/mol): -1823.6145725531