Molecule SMILES: CC1C(=O)NC2CC12O
Rotational constants A, B, C (GHz): 2.54493, 1.61166, 1.20195
Dipole moment mu (Debye): 3.2697
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1058.2348
Zero-point vibrational energy (Hartree): 0.147706
Internal energy at 0 K (Hartree): -439.115036
Internal energy at 298.15 K (Hartree): -439.106628
Enthalpy at 298.15 K (Hartree): -439.105684
Free energy at 298.15 K (Hartree): -439.147632
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1768.902690352
Atomization energy at 298.15 K (kcal/mol): -1779.624309126
Atomization enthalpy at 298.15 K (kcal/mol): -1789.700221139
Atomization free energy at 298.15 K (kcal/mol): -1646.223425834