Molecule SMILES: CC12CC1C(=O)C(=N)O2
Rotational constants A, B, C (GHz): 2.81208, 1.55982, 1.18339
Dipole moment mu (Debye): 5.0972
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1050.595
Zero-point vibrational energy (Hartree): 0.123863
Internal energy at 0 K (Hartree): -437.905616
Internal energy at 298.15 K (Hartree): -437.897806
Enthalpy at 298.15 K (Hartree): -437.896862
Free energy at 298.15 K (Hartree): -437.93785
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1637.8323754861
Atomization energy at 298.15 K (kcal/mol): -1647.152139154
Atomization enthalpy at 298.15 K (kcal/mol): -1656.042059157
Atomization free energy at 298.15 K (kcal/mol): -1528.2969144821