Molecule SMILES: CC1NC11CC(O)C1=O
Rotational constants A, B, C (GHz): 2.67531, 1.23937, 1.02956
Dipole moment mu (Debye): 0.6312
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1216.8683
Zero-point vibrational energy (Hartree): 0.14586
Internal energy at 0 K (Hartree): -439.06261
Internal energy at 298.15 K (Hartree): -439.053371
Enthalpy at 298.15 K (Hartree): -439.052427
Free energy at 298.15 K (Hartree): -439.097223
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1736.0049035181
Atomization energy at 298.15 K (kcal/mol): -1746.2050623131
Atomization enthalpy at 298.15 K (kcal/mol): -1756.280974326
Atomization free energy at 298.15 K (kcal/mol): -1614.591324653