Molecule SMILES: CC1(C)CC(O)C(=N)O1
Rotational constants A, B, C (GHz): 2.68397, 1.30257, 1.11061
Dipole moment mu (Debye): 3.0167
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1191.1048
Zero-point vibrational energy (Hartree): 0.170094
Internal energy at 0 K (Hartree): -440.320836
Internal energy at 298.15 K (Hartree): -440.311659
Enthalpy at 298.15 K (Hartree): -440.310714
Free energy at 298.15 K (Hartree): -440.354311
Heat capacity at 298.15 K (cal/mol K): 35.404
Atomization energy at 0 K (kcal/mol): -1897.7014226381
Atomization energy at 298.15 K (kcal/mol): -1909.7175924791
Atomization enthalpy at 298.15 K (kcal/mol): -1920.9788689931
Atomization free energy at 298.15 K (kcal/mol): -1762.202776759