Molecule SMILES: O=C1OCCC1C1CN1
Rotational constants A, B, C (GHz): 2.79511, 1.34078, 1.00852
Dipole moment mu (Debye): 3.3064
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1178.9185
Zero-point vibrational energy (Hartree): 0.14959
Internal energy at 0 K (Hartree): -439.099645
Internal energy at 298.15 K (Hartree): -439.091577
Enthalpy at 298.15 K (Hartree): -439.090632
Free energy at 298.15 K (Hartree): -439.133192
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1759.2446993331
Atomization energy at 298.15 K (kcal/mol): -1770.179671167
Atomization enthalpy at 298.15 K (kcal/mol): -1780.254955671
Atomization free energy at 298.15 K (kcal/mol): -1637.1621958741