Molecule SMILES: O=CC(=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 2.96781, 1.42405, 1.13184
Dipole moment mu (Debye): 2.9985
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1077.8497
Zero-point vibrational energy (Hartree): 0.123735
Internal energy at 0 K (Hartree): -437.839202
Internal energy at 298.15 K (Hartree): -437.83144
Enthalpy at 298.15 K (Hartree): -437.830496
Free energy at 298.15 K (Hartree): -437.872141
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1596.15699276
Atomization energy at 298.15 K (kcal/mol): -1605.50687686
Atomization enthalpy at 298.15 K (kcal/mol): -1614.396796863
Atomization free energy at 298.15 K (kcal/mol): -1487.063925601