Molecule SMILES: N=C1OC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.99367, 1.73092, 1.1701
Dipole moment mu (Debye): 4.2404
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 982.0894
Zero-point vibrational energy (Hartree): 0.101681
Internal energy at 0 K (Hartree): -473.82992
Internal energy at 298.15 K (Hartree): -473.822812
Enthalpy at 298.15 K (Hartree): -473.821868
Free energy at 298.15 K (Hartree): -473.862149
Heat capacity at 298.15 K (cal/mol K): 26.67
Atomization energy at 0 K (kcal/mol): -1453.9992213731
Atomization energy at 298.15 K (kcal/mol): -1461.9817633621
Atomization enthalpy at 298.15 K (kcal/mol): -1469.685691355
Atomization free energy at 298.15 K (kcal/mol): -1357.575560924