Molecule SMILES: O=C1C2CC2CC1C#N
Rotational constants A, B, C (GHz): 2.27529, 1.68499, 1.31102
Dipole moment mu (Debye): 5.0332
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1010.0133
Zero-point vibrational energy (Hartree): 0.125899
Internal energy at 0 K (Hartree): -400.781827
Internal energy at 298.15 K (Hartree): -400.774307
Enthalpy at 298.15 K (Hartree): -400.773363
Free energy at 298.15 K (Hartree): -400.814099
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1696.8295166481
Atomization energy at 298.15 K (kcal/mol): -1706.3318854351
Atomization enthalpy at 298.15 K (kcal/mol): -1715.221805438
Atomization free energy at 298.15 K (kcal/mol): -1587.573924658