Molecule SMILES: CC1CC(=O)N1C(C)=O
Rotational constants A, B, C (GHz): 2.05412, 1.71691, 1.00574
Dipole moment mu (Debye): 2.0786
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1183.3897
Zero-point vibrational energy (Hartree): 0.145888
Internal energy at 0 K (Hartree): -439.156086
Internal energy at 298.15 K (Hartree): -439.146669
Enthalpy at 298.15 K (Hartree): -439.145725
Free energy at 298.15 K (Hartree): -439.190961
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1794.6619348021
Atomization energy at 298.15 K (kcal/mol): -1804.750396995
Atomization enthalpy at 298.15 K (kcal/mol): -1814.8263090081
Atomization free energy at 298.15 K (kcal/mol): -1673.4127632951