Molecule SMILES: CN=C1CC2CC2O1
Rotational constants A, B, C (GHz): 5.07839, 1.53746, 1.32689
Dipole moment mu (Debye): 2.4939
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 958.3545
Zero-point vibrational energy (Hartree): 0.142794
Internal energy at 0 K (Hartree): -363.863955
Internal energy at 298.15 K (Hartree): -363.856518
Enthalpy at 298.15 K (Hartree): -363.855573
Free energy at 298.15 K (Hartree): -363.896157
Heat capacity at 298.15 K (cal/mol K): 27.581
Atomization energy at 0 K (kcal/mol): -1651.871006834
Atomization energy at 298.15 K (kcal/mol): -1662.313384103
Atomization enthalpy at 298.15 K (kcal/mol): -1671.796300111
Atomization free energy at 298.15 K (kcal/mol): -1538.327645847