Molecule SMILES: OCC12CN1CCC2
Rotational constants A, B, C (GHz): 4.05057, 1.57526, 1.35808
Dipole moment mu (Debye): 1.8489
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 965.5393
Zero-point vibrational energy (Hartree): 0.167283
Internal energy at 0 K (Hartree): -365.043923
Internal energy at 298.15 K (Hartree): -365.036323
Enthalpy at 298.15 K (Hartree): -365.035379
Free energy at 298.15 K (Hartree): -365.07573
Heat capacity at 298.15 K (cal/mol K): 29.458
Atomization energy at 0 K (kcal/mol): -1764.459926632
Atomization energy at 298.15 K (kcal/mol): -1776.577125422
Atomization enthalpy at 298.15 K (kcal/mol): -1787.246660949
Atomization free energy at 298.15 K (kcal/mol): -1637.2977378181