Molecule SMILES: CC12CC1C(O2)C1CN1
Rotational constants A, B, C (GHz): 3.3657, 1.26269, 1.10286
Dipole moment mu (Debye): 1.8145
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1175.9275
Zero-point vibrational energy (Hartree): 0.170852
Internal energy at 0 K (Hartree): -403.083655
Internal energy at 298.15 K (Hartree): -403.075188
Enthalpy at 298.15 K (Hartree): -403.074244
Free energy at 298.15 K (Hartree): -403.116863
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1885.5440632721
Atomization energy at 298.15 K (kcal/mol): -1898.0063920121
Atomization enthalpy at 298.15 K (kcal/mol): -1909.268296035
Atomization free energy at 298.15 K (kcal/mol): -1750.1338961621