Molecule SMILES: O=CC1CC1C#N
Rotational constants A, B, C (GHz): 4.5235, 1.95467, 1.49875
Dipole moment mu (Debye): 4.3155
Isotropic polarizability alpha (Bohr^3): 56.31
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 770.2715
Zero-point vibrational energy (Hartree): 0.089549
Internal energy at 0 K (Hartree): -323.385837
Internal energy at 298.15 K (Hartree): -323.379192
Enthalpy at 298.15 K (Hartree): -323.378248
Free energy at 298.15 K (Hartree): -323.416769
Heat capacity at 298.15 K (cal/mol K): 23.148
Atomization energy at 0 K (kcal/mol): -1256.380949548
Atomization energy at 298.15 K (kcal/mol): -1262.876922716
Atomization enthalpy at 298.15 K (kcal/mol): -1269.396113717
Atomization free energy at 298.15 K (kcal/mol): -1177.90969408