Molecule SMILES: CC1C(C)N1C(=O)CO
Rotational constants A, B, C (GHz): 2.6056, 1.15804, 0.93894
Dipole moment mu (Debye): 4.4174
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1319.759
Zero-point vibrational energy (Hartree): 0.168649
Internal energy at 0 K (Hartree): -440.290082
Internal energy at 298.15 K (Hartree): -440.279968
Enthalpy at 298.15 K (Hartree): -440.279024
Free energy at 298.15 K (Hartree): -440.325441
Heat capacity at 298.15 K (cal/mol K): 36.256
Atomization energy at 0 K (kcal/mol): -1878.403010852
Atomization energy at 298.15 K (kcal/mol): -1889.8312047601
Atomization enthalpy at 298.15 K (kcal/mol): -1901.093108783
Atomization free energy at 298.15 K (kcal/mol): -1744.086591929