Molecule SMILES: CC1C2CC1N=C(C)O2
Rotational constants A, B, C (GHz): 3.65814, 1.27651, 1.21779
Dipole moment mu (Debye): 1.6028
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1136.588
Zero-point vibrational energy (Hartree): 0.172079
Internal energy at 0 K (Hartree): -403.159061
Internal energy at 298.15 K (Hartree): -403.150914
Enthalpy at 298.15 K (Hartree): -403.149969
Free energy at 298.15 K (Hartree): -403.191332
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1932.862006926
Atomization energy at 298.15 K (kcal/mol): -1945.5251385461
Atomization enthalpy at 298.15 K (kcal/mol): -1956.78641506
Atomization free energy at 298.15 K (kcal/mol): -1796.8638638831