Molecule SMILES: OC1CC2C1COC2=N
Rotational constants A, B, C (GHz): 2.65886, 1.60153, 1.35618
Dipole moment mu (Debye): 2.1784
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1005.7635
Zero-point vibrational energy (Hartree): 0.14971
Internal energy at 0 K (Hartree): -439.090106
Internal energy at 298.15 K (Hartree): -439.08246
Enthalpy at 298.15 K (Hartree): -439.081516
Free energy at 298.15 K (Hartree): -439.122616
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1753.2588909821
Atomization energy at 298.15 K (kcal/mol): -1764.4586716141
Atomization enthalpy at 298.15 K (kcal/mol): -1774.534583627
Atomization free energy at 298.15 K (kcal/mol): -1630.5256606901