Molecule SMILES: CC12CN1CC1(O)CC21
Rotational constants A, B, C (GHz): 2.96438, 1.41387, 1.30318
Dipole moment mu (Debye): 0.8369
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1078.6134
Zero-point vibrational energy (Hartree): 0.171087
Internal energy at 0 K (Hartree): -403.111917
Internal energy at 298.15 K (Hartree): -403.103784
Enthalpy at 298.15 K (Hartree): -403.10284
Free energy at 298.15 K (Hartree): -403.143855
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1903.27872263
Atomization energy at 298.15 K (kcal/mol): -1915.9506393761
Atomization enthalpy at 298.15 K (kcal/mol): -1927.212543399
Atomization free energy at 298.15 K (kcal/mol): -1767.07161909