Molecule SMILES: CC1NC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.65785, 1.98775, 1.53316
Dipole moment mu (Debye): 2.7082
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 904.8004
Zero-point vibrational energy (Hartree): 0.140205
Internal energy at 0 K (Hartree): -401.026438
Internal energy at 298.15 K (Hartree): -401.017631
Enthalpy at 298.15 K (Hartree): -401.016687
Free energy at 298.15 K (Hartree): -401.059296
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1617.154698918
Atomization energy at 298.15 K (kcal/mol): -1626.736761348
Atomization enthalpy at 298.15 K (kcal/mol): -1636.220304865
Atomization free energy at 298.15 K (kcal/mol): -1503.766960163