Molecule SMILES: OCC1NC11CCC1O
Rotational constants A, B, C (GHz): 3.04347, 1.00954, 0.90694
Dipole moment mu (Debye): 1.7329
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1354.4265
Zero-point vibrational energy (Hartree): 0.170889
Internal energy at 0 K (Hartree): -440.238752
Internal energy at 298.15 K (Hartree): -440.229573
Enthalpy at 298.15 K (Hartree): -440.228628
Free energy at 298.15 K (Hartree): -440.272999
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -1846.192973882
Atomization energy at 298.15 K (kcal/mol): -1858.2078887051
Atomization enthalpy at 298.15 K (kcal/mol): -1869.469165219
Atomization free energy at 298.15 K (kcal/mol): -1711.1787649511