Molecule SMILES: COC1CC1C(N)C#N
Rotational constants A, B, C (GHz): 2.49086, 1.24929, 0.9834
Dipole moment mu (Debye): 2.8147
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1265.4312
Zero-point vibrational energy (Hartree): 0.158538
Internal energy at 0 K (Hartree): -419.180839
Internal energy at 298.15 K (Hartree): -419.171014
Enthalpy at 298.15 K (Hartree): -419.17007
Free energy at 298.15 K (Hartree): -419.216092
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1797.9237265841
Atomization energy at 298.15 K (kcal/mol): -1808.6447178491
Atomization enthalpy at 298.15 K (kcal/mol): -1819.313625867
Atomization free energy at 298.15 K (kcal/mol): -1670.1741893461