Molecule SMILES: CC1C2(CN2)CC1(C)O
Rotational constants A, B, C (GHz): 2.53539, 1.32275, 1.1642
Dipole moment mu (Debye): 0.7468
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1195.0351
Zero-point vibrational energy (Hartree): 0.192582
Internal energy at 0 K (Hartree): -404.316957
Internal energy at 298.15 K (Hartree): -404.30732
Enthalpy at 298.15 K (Hartree): -404.306376
Free energy at 298.15 K (Hartree): -404.350681
Heat capacity at 298.15 K (cal/mol K): 37.607
Atomization energy at 0 K (kcal/mol): -2031.600548076
Atomization energy at 298.15 K (kcal/mol): -2045.1057967741
Atomization enthalpy at 298.15 K (kcal/mol): -2057.553692807
Atomization free energy at 298.15 K (kcal/mol): -1883.143213838