Molecule SMILES: OC1(C#N)C2C3CC3C12
Rotational constants A, B, C (GHz): 4.13468, 1.27747, 1.13843
Dipole moment mu (Debye): 3.8758
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1064.237
Zero-point vibrational energy (Hartree): 0.123805
Internal energy at 0 K (Hartree): -400.67265
Internal energy at 298.15 K (Hartree): -400.664999
Enthalpy at 298.15 K (Hartree): -400.664055
Free energy at 298.15 K (Hartree): -400.704473
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1628.319966555
Atomization energy at 298.15 K (kcal/mol): -1637.7401316631
Atomization enthalpy at 298.15 K (kcal/mol): -1646.630051666
Atomization free energy at 298.15 K (kcal/mol): -1518.782623024