Molecule SMILES: O=C1C2OC3C=CN1C23
Rotational constants A, B, C (GHz): 2.98066, 2.13169, 1.63287
Dipole moment mu (Debye): 3.4673
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 812.1017
Zero-point vibrational energy (Hartree): 0.102929
Internal energy at 0 K (Hartree): -436.655625
Internal energy at 298.15 K (Hartree): -436.649613
Enthalpy at 298.15 K (Hartree): -436.648669
Free energy at 298.15 K (Hartree): -436.685942
Heat capacity at 298.15 K (cal/mol K): 24.144
Atomization energy at 0 K (kcal/mol): -1481.3033929811
Atomization energy at 298.15 K (kcal/mol): -1489.974312343
Atomization enthalpy at 298.15 K (kcal/mol): -1497.678240336
Atomization free energy at 298.15 K (kcal/mol): -1383.935958996