Molecule SMILES: O=CC1C=CCC1C#N
Rotational constants A, B, C (GHz): 1.88622, 1.81032, 1.01208
Dipole moment mu (Debye): 5.1535
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1135.7646
Zero-point vibrational energy (Hartree): 0.124392
Internal energy at 0 K (Hartree): -400.779559
Internal energy at 298.15 K (Hartree): -400.771315
Enthalpy at 298.15 K (Hartree): -400.770371
Free energy at 298.15 K (Hartree): -400.813272
Heat capacity at 298.15 K (cal/mol K): 29.621
Atomization energy at 0 K (kcal/mol): -1695.4063262361
Atomization energy at 298.15 K (kcal/mol): -1704.4543785071
Atomization enthalpy at 298.15 K (kcal/mol): -1713.34429851
Atomization free energy at 298.15 K (kcal/mol): -1587.0549747151