Molecule SMILES: O=C1OC2C3C=CN1C23
Rotational constants A, B, C (GHz): 3.31011, 2.05046, 1.61827
Dipole moment mu (Debye): 4.3677
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 809.3479
Zero-point vibrational energy (Hartree): 0.103388
Internal energy at 0 K (Hartree): -436.68644
Internal energy at 298.15 K (Hartree): -436.6806
Enthalpy at 298.15 K (Hartree): -436.679655
Free energy at 298.15 K (Hartree): -436.716548
Heat capacity at 298.15 K (cal/mol K): 23.963
Atomization energy at 0 K (kcal/mol): -1500.6400828161
Atomization energy at 298.15 K (kcal/mol): -1509.418933726
Atomization enthalpy at 298.15 K (kcal/mol): -1517.12223421
Atomization free energy at 298.15 K (kcal/mol): -1403.14149945