Molecule SMILES: O=C1OCC1CN1CC1
Rotational constants A, B, C (GHz): 4.07266, 0.90418, 0.78401
Dipole moment mu (Debye): 4.0931
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1426.8129
Zero-point vibrational energy (Hartree): 0.147753
Internal energy at 0 K (Hartree): -439.072032
Internal energy at 298.15 K (Hartree): -439.063625
Enthalpy at 298.15 K (Hartree): -439.062681
Free energy at 298.15 K (Hartree): -439.106223
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1741.9172933161
Atomization energy at 298.15 K (kcal/mol): -1752.639539599
Atomization enthalpy at 298.15 K (kcal/mol): -1762.715451612
Atomization free energy at 298.15 K (kcal/mol): -1620.2389056531