Molecule SMILES: CC1OCC=CC(=N)O1
Rotational constants A, B, C (GHz): 2.25091, 1.72892, 1.03137
Dipole moment mu (Debye): 3.2493
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1151.3669
Zero-point vibrational energy (Hartree): 0.1483
Internal energy at 0 K (Hartree): -439.102161
Internal energy at 298.15 K (Hartree): -439.093931
Enthalpy at 298.15 K (Hartree): -439.092986
Free energy at 298.15 K (Hartree): -439.135094
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1760.8235119771
Atomization energy at 298.15 K (kcal/mol): -1771.656827353
Atomization enthalpy at 298.15 K (kcal/mol): -1781.732111857
Atomization free energy at 298.15 K (kcal/mol): -1638.3557179921