Molecule SMILES: CC1OC2CC12C#N
Rotational constants A, B, C (GHz): 3.40648, 1.78193, 1.44062
Dipole moment mu (Debye): 2.9892
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 887.9157
Zero-point vibrational energy (Hartree): 0.118547
Internal energy at 0 K (Hartree): -362.638649
Internal energy at 298.15 K (Hartree): -362.63137
Enthalpy at 298.15 K (Hartree): -362.630426
Free energy at 298.15 K (Hartree): -362.67007
Heat capacity at 298.15 K (cal/mol K): 27.202
Atomization energy at 0 K (kcal/mol): -1510.832083994
Atomization energy at 298.15 K (kcal/mol): -1519.596502197
Atomization enthalpy at 298.15 K (kcal/mol): -1527.894053704
Atomization free energy at 298.15 K (kcal/mol): -1410.16960025