Molecule SMILES: ON=C1C2CC2OC1=N
Rotational constants A, B, C (GHz): 2.97738, 1.54338, 1.09777
Dipole moment mu (Debye): 2.7192
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1054.3785
Zero-point vibrational energy (Hartree): 0.113137
Internal energy at 0 K (Hartree): -453.89418
Internal energy at 298.15 K (Hartree): -453.88679
Enthalpy at 298.15 K (Hartree): -453.885845
Free energy at 298.15 K (Hartree): -453.926135
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1482.0520112181
Atomization energy at 298.15 K (kcal/mol): -1490.746148413
Atomization enthalpy at 298.15 K (kcal/mol): -1499.042444902
Atomization free energy at 298.15 K (kcal/mol): -1378.71884917