Molecule SMILES: CC1CC2C(CN2C)O1
Rotational constants A, B, C (GHz): 3.05465, 1.30247, 1.11813
Dipole moment mu (Debye): 1.249
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1202.1265
Zero-point vibrational energy (Hartree): 0.195133
Internal energy at 0 K (Hartree): -404.336154
Internal energy at 298.15 K (Hartree): -404.327519
Enthalpy at 298.15 K (Hartree): -404.326575
Free energy at 298.15 K (Hartree): -404.369225
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -2043.6468383491
Atomization energy at 298.15 K (kcal/mol): -2057.7808510651
Atomization enthalpy at 298.15 K (kcal/mol): -2070.228747098
Atomization free energy at 298.15 K (kcal/mol): -1894.7797407341