Molecule SMILES: CCC12CC(O1)C2C#N
Rotational constants A, B, C (GHz): 2.67576, 1.35271, 1.07201
Dipole moment mu (Debye): 4.8626
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1170.7497
Zero-point vibrational energy (Hartree): 0.146732
Internal energy at 0 K (Hartree): -401.90259
Internal energy at 298.15 K (Hartree): -401.894079
Enthalpy at 298.15 K (Hartree): -401.893135
Free energy at 298.15 K (Hartree): -401.936009
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1772.266766101
Atomization energy at 298.15 K (kcal/mol): -1782.924378957
Atomization enthalpy at 298.15 K (kcal/mol): -1793.00029097
Atomization free energy at 298.15 K (kcal/mol): -1650.3599651621