Molecule SMILES: CC1CC(CO1)C(N)=O
Rotational constants A, B, C (GHz): 3.80102, 0.94684, 0.88216
Dipole moment mu (Debye): 3.2747
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1386.6108
Zero-point vibrational energy (Hartree): 0.171355
Internal energy at 0 K (Hartree): -440.333874
Internal energy at 298.15 K (Hartree): -440.324277
Enthalpy at 298.15 K (Hartree): -440.323333
Free energy at 298.15 K (Hartree): -440.370021
Heat capacity at 298.15 K (cal/mol K): 34.581
Atomization energy at 0 K (kcal/mol): -1905.8828849801
Atomization energy at 298.15 K (kcal/mol): -1917.635501041
Atomization enthalpy at 298.15 K (kcal/mol): -1928.897405064
Atomization free energy at 298.15 K (kcal/mol): -1772.0609431491