Molecule SMILES: CC1C(C)(O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.049, 1.43539, 1.19735
Dipole moment mu (Debye): 4.6102
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1177.988
Zero-point vibrational energy (Hartree): 0.167775
Internal energy at 0 K (Hartree): -403.162219
Internal energy at 298.15 K (Hartree): -403.151683
Enthalpy at 298.15 K (Hartree): -403.150739
Free energy at 298.15 K (Hartree): -403.19687
Heat capacity at 298.15 K (cal/mol K): 38.559
Atomization energy at 0 K (kcal/mol): -1934.8436803481
Atomization energy at 298.15 K (kcal/mol): -1946.007692967
Atomization enthalpy at 298.15 K (kcal/mol): -1957.26959699
Atomization free energy at 298.15 K (kcal/mol): -1800.339008725