Molecule SMILES: N=C1OC2COC1CO2
Rotational constants A, B, C (GHz): 2.66878, 1.78383, 1.74254
Dipole moment mu (Debye): 2.1316
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 876.8753
Zero-point vibrational energy (Hartree): 0.127331
Internal energy at 0 K (Hartree): -475.030882
Internal energy at 298.15 K (Hartree): -475.024206
Enthalpy at 298.15 K (Hartree): -475.023261
Free energy at 298.15 K (Hartree): -475.061974
Heat capacity at 298.15 K (cal/mol K): 26.339
Atomization energy at 0 K (kcal/mol): -1579.7620651171
Atomization energy at 298.15 K (kcal/mol): -1589.792796482
Atomization enthalpy at 298.15 K (kcal/mol): -1598.682088976
Atomization free energy at 298.15 K (kcal/mol): -1469.2539651631