Molecule SMILES: OCCC1C2CCN12
Rotational constants A, B, C (GHz): 4.71756, 1.14018, 1.10377
Dipole moment mu (Debye): 0.4297
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1141.7242
Zero-point vibrational energy (Hartree): 0.166134
Internal energy at 0 K (Hartree): -365.004046
Internal energy at 298.15 K (Hartree): -364.995973
Enthalpy at 298.15 K (Hartree): -364.995029
Free energy at 298.15 K (Hartree): -365.037019
Heat capacity at 298.15 K (cal/mol K): 29.963
Atomization energy at 0 K (kcal/mol): -1739.4367502391
Atomization energy at 298.15 K (kcal/mol): -1751.2571372721
Atomization enthalpy at 298.15 K (kcal/mol): -1761.926672799
Atomization free energy at 298.15 K (kcal/mol): -1613.0062369191