Molecule SMILES: CC12CCC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.62166, 1.50367, 1.20665
Dipole moment mu (Debye): 3.6846
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1082.783
Zero-point vibrational energy (Hartree): 0.146691
Internal energy at 0 K (Hartree): -401.934833
Internal energy at 298.15 K (Hartree): -401.926063
Enthalpy at 298.15 K (Hartree): -401.925118
Free energy at 298.15 K (Hartree): -401.967691
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -1792.4995387881
Atomization energy at 298.15 K (kcal/mol): -1802.9946268131
Atomization enthalpy at 298.15 K (kcal/mol): -1813.069911317
Atomization free energy at 298.15 K (kcal/mol): -1670.2407053001