Molecule SMILES: N=C1OC2CC2C1=O
Rotational constants A, B, C (GHz): 3.35218, 2.4113, 1.56303
Dipole moment mu (Debye): 4.7345
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 773.9623
Zero-point vibrational energy (Hartree): 0.096381
Internal energy at 0 K (Hartree): -398.607301
Internal energy at 298.15 K (Hartree): -398.601059
Enthalpy at 298.15 K (Hartree): -398.600115
Free energy at 298.15 K (Hartree): -398.637762
Heat capacity at 298.15 K (cal/mol K): 23.849
Atomization energy at 0 K (kcal/mol): -1354.827699013
Atomization energy at 298.15 K (kcal/mol): -1362.465111052
Atomization enthalpy at 298.15 K (kcal/mol): -1369.576670549
Atomization free energy at 298.15 K (kcal/mol): -1266.677744729