Molecule SMILES: N=C1CC2C(O1)C2C=O
Rotational constants A, B, C (GHz): 2.8979, 1.29113, 1.1502
Dipole moment mu (Debye): 3.5655
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1096.2411
Zero-point vibrational energy (Hartree): 0.124747
Internal energy at 0 K (Hartree): -437.894127
Internal energy at 298.15 K (Hartree): -437.88652
Enthalpy at 298.15 K (Hartree): -437.885576
Free energy at 298.15 K (Hartree): -437.926788
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1630.6229245851
Atomization energy at 298.15 K (kcal/mol): -1640.0700725801
Atomization enthalpy at 298.15 K (kcal/mol): -1648.959992583
Atomization free energy at 298.15 K (kcal/mol): -1521.355409924