Molecule SMILES: O=C1CN2CC1OCC2
Rotational constants A, B, C (GHz): 2.54849, 1.81714, 1.56367
Dipole moment mu (Debye): 2.3172
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 929.8232
Zero-point vibrational energy (Hartree): 0.150525
Internal energy at 0 K (Hartree): -439.086529
Internal energy at 298.15 K (Hartree): -439.079599
Enthalpy at 298.15 K (Hartree): -439.078655
Free energy at 298.15 K (Hartree): -439.117699
Heat capacity at 298.15 K (cal/mol K): 28.143
Atomization energy at 0 K (kcal/mol): -1751.014291289
Atomization energy at 298.15 K (kcal/mol): -1762.663368365
Atomization enthalpy at 298.15 K (kcal/mol): -1772.739280378
Atomization free energy at 298.15 K (kcal/mol): -1627.4401989371