Molecule SMILES: CC12CC1C(C)(O2)C#N
Rotational constants A, B, C (GHz): 2.63742, 1.48075, 1.15886
Dipole moment mu (Debye): 4.0906
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1114.9873
Zero-point vibrational energy (Hartree): 0.145537
Internal energy at 0 K (Hartree): -401.930208
Internal energy at 298.15 K (Hartree): -401.921355
Enthalpy at 298.15 K (Hartree): -401.92041
Free energy at 298.15 K (Hartree): -401.963285
Heat capacity at 298.15 K (cal/mol K): 33.55
Atomization energy at 0 K (kcal/mol): -1789.5973096631
Atomization energy at 298.15 K (kcal/mol): -1800.0403144411
Atomization enthalpy at 298.15 K (kcal/mol): -1810.115598945
Atomization free energy at 298.15 K (kcal/mol): -1667.4759006461