Molecule SMILES: OC1CN=COCC=C1
Rotational constants A, B, C (GHz): 2.10162, 1.92477, 1.43034
Dipole moment mu (Debye): 2.3968
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 990.2775
Zero-point vibrational energy (Hartree): 0.148948
Internal energy at 0 K (Hartree): -439.070377
Internal energy at 298.15 K (Hartree): -439.062494
Enthalpy at 298.15 K (Hartree): -439.06155
Free energy at 298.15 K (Hartree): -439.102573
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1740.878765921
Atomization energy at 298.15 K (kcal/mol): -1751.92982692
Atomization enthalpy at 298.15 K (kcal/mol): -1762.005738933
Atomization free energy at 298.15 K (kcal/mol): -1617.948497803