Molecule SMILES: CC1OCC11CN1C
Rotational constants A, B, C (GHz): 3.13495, 1.73154, 1.46477
Dipole moment mu (Debye): 1.8546
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 958.2287
Zero-point vibrational energy (Hartree): 0.164248
Internal energy at 0 K (Hartree): -365.012105
Internal energy at 298.15 K (Hartree): -365.003779
Enthalpy at 298.15 K (Hartree): -365.002835
Free energy at 298.15 K (Hartree): -365.044656
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1744.4938452701
Atomization energy at 298.15 K (kcal/mol): -1756.155472526
Atomization enthalpy at 298.15 K (kcal/mol): -1766.825008053
Atomization free energy at 298.15 K (kcal/mol): -1617.798523152