Molecule SMILES: O=C1CN2C3COC1C23
Rotational constants A, B, C (GHz): 3.07056, 1.8412, 1.50781
Dipole moment mu (Debye): 3.0086
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 884.8318
Zero-point vibrational energy (Hartree): 0.126497
Internal energy at 0 K (Hartree): -437.874002
Internal energy at 298.15 K (Hartree): -437.867466
Enthalpy at 298.15 K (Hartree): -437.866522
Free energy at 298.15 K (Hartree): -437.905013
Heat capacity at 298.15 K (cal/mol K): 25.971
Atomization energy at 0 K (kcal/mol): -1617.9943059601
Atomization energy at 298.15 K (kcal/mol): -1628.113516094
Atomization enthalpy at 298.15 K (kcal/mol): -1637.003436097
Atomization free energy at 298.15 K (kcal/mol): -1507.691401449