Molecule SMILES: COC1C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.05822, 1.78271, 1.15594
Dipole moment mu (Debye): 4.136
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1101.5059
Zero-point vibrational energy (Hartree): 0.147614
Internal energy at 0 K (Hartree): -401.922237
Internal energy at 298.15 K (Hartree): -401.913697
Enthalpy at 298.15 K (Hartree): -401.912753
Free energy at 298.15 K (Hartree): -401.955649
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1784.5954354241
Atomization energy at 298.15 K (kcal/mol): -1795.2348505191
Atomization enthalpy at 298.15 K (kcal/mol): -1805.310762532
Atomization free energy at 298.15 K (kcal/mol): -1662.6842419221