Molecule SMILES: CC12CC1OC2(C)C#N
Rotational constants A, B, C (GHz): 2.38839, 1.58471, 1.34425
Dipole moment mu (Debye): 4.1261
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1048.0744
Zero-point vibrational energy (Hartree): 0.145687
Internal energy at 0 K (Hartree): -401.92567
Internal energy at 298.15 K (Hartree): -401.91682
Enthalpy at 298.15 K (Hartree): -401.915876
Free energy at 298.15 K (Hartree): -401.958655
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -1786.7496738211
Atomization energy at 298.15 K (kcal/mol): -1797.194561126
Atomization enthalpy at 298.15 K (kcal/mol): -1807.270473139
Atomization free energy at 298.15 K (kcal/mol): -1664.5705339761