Molecule SMILES: O=CN1CC1C1COC1
Rotational constants A, B, C (GHz): 2.61746, 1.41141, 1.12328
Dipole moment mu (Debye): 4.5396
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1116.5144
Zero-point vibrational energy (Hartree): 0.147619
Internal energy at 0 K (Hartree): -439.044968
Internal energy at 298.15 K (Hartree): -439.036532
Enthalpy at 298.15 K (Hartree): -439.035588
Free energy at 298.15 K (Hartree): -439.078837
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1724.93438974
Atomization energy at 298.15 K (kcal/mol): -1735.6384382621
Atomization enthalpy at 298.15 K (kcal/mol): -1745.714350275
Atomization free energy at 298.15 K (kcal/mol): -1603.0539441791