Molecule SMILES: OC(CN1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.42179, 0.93673, 0.8276
Dipole moment mu (Debye): 1.9608
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1434.6904
Zero-point vibrational energy (Hartree): 0.169742
Internal energy at 0 K (Hartree): -440.21534
Internal energy at 298.15 K (Hartree): -440.206007
Enthalpy at 298.15 K (Hartree): -440.205062
Free energy at 298.15 K (Hartree): -440.250775
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1831.5017331741
Atomization energy at 298.15 K (kcal/mol): -1843.420011611
Atomization enthalpy at 298.15 K (kcal/mol): -1854.681288125
Atomization free energy at 298.15 K (kcal/mol): -1697.233004935