Molecule SMILES: OCC1N2CCC2C1=O
Rotational constants A, B, C (GHz): 2.4504, 1.45288, 1.05278
Dipole moment mu (Debye): 2.5236
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1152.0107
Zero-point vibrational energy (Hartree): 0.147268
Internal energy at 0 K (Hartree): -439.041383
Internal energy at 298.15 K (Hartree): -439.032843
Enthalpy at 298.15 K (Hartree): -439.031899
Free energy at 298.15 K (Hartree): -439.075486
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -1722.684769975
Atomization energy at 298.15 K (kcal/mol): -1733.3235575611
Atomization enthalpy at 298.15 K (kcal/mol): -1743.399469574
Atomization free energy at 298.15 K (kcal/mol): -1600.95116152