Molecule SMILES: OC1C=CC2CC12C#N
Rotational constants A, B, C (GHz): 2.55935, 1.58418, 1.24551
Dipole moment mu (Debye): 4.7362
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1025.0372
Zero-point vibrational energy (Hartree): 0.12501
Internal energy at 0 K (Hartree): -400.752693
Internal energy at 298.15 K (Hartree): -400.744823
Enthalpy at 298.15 K (Hartree): -400.743879
Free energy at 298.15 K (Hartree): -400.784998
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1678.5476694421
Atomization energy at 298.15 K (kcal/mol): -1687.830410079
Atomization enthalpy at 298.15 K (kcal/mol): -1696.720330082
Atomization free energy at 298.15 K (kcal/mol): -1569.3127852491