Molecule SMILES: CC12CC(COC1=N)O2
Rotational constants A, B, C (GHz): 2.39617, 2.08501, 1.35794
Dipole moment mu (Debye): 3.0503
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 971.7826
Zero-point vibrational energy (Hartree): 0.148699
Internal energy at 0 K (Hartree): -439.086718
Internal energy at 298.15 K (Hartree): -439.079045
Enthalpy at 298.15 K (Hartree): -439.078101
Free energy at 298.15 K (Hartree): -439.118573
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1751.1328904901
Atomization energy at 298.15 K (kcal/mol): -1762.315728379
Atomization enthalpy at 298.15 K (kcal/mol): -1772.3916403921
Atomization free energy at 298.15 K (kcal/mol): -1627.9886418031