Molecule SMILES: O=C1C2CC3OC3C1N2
Rotational constants A, B, C (GHz): 2.64123, 1.8406, 1.65942
Dipole moment mu (Debye): 3.1143
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 881.4423
Zero-point vibrational energy (Hartree): 0.126596
Internal energy at 0 K (Hartree): -437.857121
Internal energy at 298.15 K (Hartree): -437.850534
Enthalpy at 298.15 K (Hartree): -437.849589
Free energy at 298.15 K (Hartree): -437.887959
Heat capacity at 298.15 K (cal/mol K): 26.571
Atomization energy at 0 K (kcal/mol): -1607.4013265311
Atomization energy at 298.15 K (kcal/mol): -1617.4885337061
Atomization enthalpy at 298.15 K (kcal/mol): -1626.3778262
Atomization free energy at 298.15 K (kcal/mol): -1496.9898629631