Molecule SMILES: CC1CN=COCC=C1
Rotational constants A, B, C (GHz): 2.66241, 1.43291, 1.06723
Dipole moment mu (Debye): 2.1883
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1178.1579
Zero-point vibrational energy (Hartree): 0.172863
Internal energy at 0 K (Hartree): -403.145438
Internal energy at 298.15 K (Hartree): -403.13698
Enthalpy at 298.15 K (Hartree): -403.136036
Free energy at 298.15 K (Hartree): -403.178552
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1924.313451819
Atomization energy at 298.15 K (kcal/mol): -1936.78142814
Atomization enthalpy at 298.15 K (kcal/mol): -1948.043332163
Atomization free energy at 298.15 K (kcal/mol): -1788.844298863