Molecule SMILES: CC1(OCC1O)C1CN1
Rotational constants A, B, C (GHz): 2.76775, 1.27346, 1.18906
Dipole moment mu (Debye): 2.0915
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1153.5486
Zero-point vibrational energy (Hartree): 0.169891
Internal energy at 0 K (Hartree): -440.236109
Internal energy at 298.15 K (Hartree): -440.226725
Enthalpy at 298.15 K (Hartree): -440.225781
Free energy at 298.15 K (Hartree): -440.270278
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1844.5344675951
Atomization energy at 298.15 K (kcal/mol): -1856.420743073
Atomization enthalpy at 298.15 K (kcal/mol): -1867.682647096
Atomization free energy at 298.15 K (kcal/mol): -1709.471312962