Molecule SMILES: CNC(=O)C1CC(C)O1
Rotational constants A, B, C (GHz): 2.80855, 1.09604, 0.92202
Dipole moment mu (Debye): 2.9864
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1356.7578
Zero-point vibrational energy (Hartree): 0.170199
Internal energy at 0 K (Hartree): -440.309957
Internal energy at 298.15 K (Hartree): -440.30014
Enthalpy at 298.15 K (Hartree): -440.299196
Free energy at 298.15 K (Hartree): -440.345833
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1890.874752227
Atomization energy at 298.15 K (kcal/mol): -1902.489316308
Atomization enthalpy at 298.15 K (kcal/mol): -1913.751220331
Atomization free energy at 298.15 K (kcal/mol): -1756.882755457