Molecule SMILES: CC12CN1C1CC1(O)C2
Rotational constants A, B, C (GHz): 3.11692, 1.37807, 1.30934
Dipole moment mu (Debye): 1.801
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1079.0857
Zero-point vibrational energy (Hartree): 0.170885
Internal energy at 0 K (Hartree): -403.118189
Internal energy at 298.15 K (Hartree): -403.109979
Enthalpy at 298.15 K (Hartree): -403.109035
Free energy at 298.15 K (Hartree): -403.150252
Heat capacity at 298.15 K (cal/mol K): 33.341
Atomization energy at 0 K (kcal/mol): -1907.214459078
Atomization energy at 298.15 K (kcal/mol): -1919.8380576311
Atomization enthalpy at 298.15 K (kcal/mol): -1931.099961654
Atomization free energy at 298.15 K (kcal/mol): -1771.0857941631