Molecule SMILES: C1C=C(CC1=NO)C#N
Rotational constants A, B, C (GHz): 5.92728, 0.85087, 0.75091
Dipole moment mu (Debye): 4.008
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1401.0089
Zero-point vibrational energy (Hartree): 0.112558
Internal energy at 0 K (Hartree): -416.800218
Internal energy at 298.15 K (Hartree): -416.792079
Enthalpy at 298.15 K (Hartree): -416.791134
Free energy at 298.15 K (Hartree): -416.833359
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1559.765863323
Atomization energy at 298.15 K (kcal/mol): -1567.9906237861
Atomization enthalpy at 298.15 K (kcal/mol): -1576.286920275
Atomization free energy at 298.15 K (kcal/mol): -1457.432950621