Molecule SMILES: O=C1OC2C3NC12C=C3
Rotational constants A, B, C (GHz): 3.81428, 1.54706, 1.51419
Dipole moment mu (Debye): 3.9801
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 881.2416
Zero-point vibrational energy (Hartree): 0.101452
Internal energy at 0 K (Hartree): -436.5544
Internal energy at 298.15 K (Hartree): -436.548101
Enthalpy at 298.15 K (Hartree): -436.547157
Free energy at 298.15 K (Hartree): -436.584919
Heat capacity at 298.15 K (cal/mol K): 25.659
Atomization energy at 0 K (kcal/mol): -1417.783794456
Atomization energy at 298.15 K (kcal/mol): -1426.274618735
Atomization enthalpy at 298.15 K (kcal/mol): -1433.978546728
Atomization free energy at 298.15 K (kcal/mol): -1320.543117289