Molecule SMILES: CC1C2CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.44058, 1.69336, 1.23982
Dipole moment mu (Debye): 5.0119
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1048.4229
Zero-point vibrational energy (Hartree): 0.148692
Internal energy at 0 K (Hartree): -401.939793
Internal energy at 298.15 K (Hartree): -401.931987
Enthalpy at 298.15 K (Hartree): -401.931042
Free energy at 298.15 K (Hartree): -401.971886
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1795.6119834281
Atomization energy at 298.15 K (kcal/mol): -1806.7119901291
Atomization enthalpy at 298.15 K (kcal/mol): -1816.787274633
Atomization free energy at 298.15 K (kcal/mol): -1672.873105555