Molecule SMILES: CN1C2C3OC2C3C1=O
Rotational constants A, B, C (GHz): 3.42879, 1.56379, 1.2237
Dipole moment mu (Debye): 2.7097
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 997.2963
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -437.841528
Internal energy at 298.15 K (Hartree): -437.834128
Enthalpy at 298.15 K (Hartree): -437.833184
Free energy at 298.15 K (Hartree): -437.874583
Heat capacity at 298.15 K (cal/mol K): 27.668
Atomization energy at 0 K (kcal/mol): -1597.616578694
Atomization energy at 298.15 K (kcal/mol): -1607.193621052
Atomization enthalpy at 298.15 K (kcal/mol): -1616.083541055
Atomization free energy at 298.15 K (kcal/mol): -1488.596302579