Molecule SMILES: C1CC2CN=COCC12
Rotational constants A, B, C (GHz): 3.003, 1.52273, 1.11669
Dipole moment mu (Debye): 2.3624
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1106.6416
Zero-point vibrational energy (Hartree): 0.174388
Internal energy at 0 K (Hartree): -403.143289
Internal energy at 298.15 K (Hartree): -403.1357
Enthalpy at 298.15 K (Hartree): -403.134756
Free energy at 298.15 K (Hartree): -403.175468
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1922.964934978
Atomization energy at 298.15 K (kcal/mol): -1935.97821662
Atomization enthalpy at 298.15 K (kcal/mol): -1947.240120643
Atomization free energy at 298.15 K (kcal/mol): -1786.9090611071