Molecule SMILES: C1NC11CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.31144, 1.46836, 1.24198
Dipole moment mu (Debye): 1.5618
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1038.0654
Zero-point vibrational energy (Hartree): 0.149637
Internal energy at 0 K (Hartree): -401.914825
Internal energy at 298.15 K (Hartree): -401.907617
Enthalpy at 298.15 K (Hartree): -401.906673
Free energy at 298.15 K (Hartree): -401.946458
Heat capacity at 298.15 K (cal/mol K): 29.124
Atomization energy at 0 K (kcal/mol): -1779.944338716
Atomization energy at 298.15 K (kcal/mol): -1791.4195957991
Atomization enthalpy at 298.15 K (kcal/mol): -1801.495507812
Atomization free energy at 298.15 K (kcal/mol): -1656.916806703