Molecule SMILES: CC(O)C1C2CC=CC12
Rotational constants A, B, C (GHz): 2.73847, 1.28203, 1.15748
Dipole moment mu (Debye): 1.5781
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1185.3552
Zero-point vibrational energy (Hartree): 0.182851
Internal energy at 0 K (Hartree): -387.0856
Internal energy at 298.15 K (Hartree): -387.076803
Enthalpy at 298.15 K (Hartree): -387.075859
Free energy at 298.15 K (Hartree): -387.119128
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -2035.3687396211
Atomization energy at 298.15 K (kcal/mol): -2048.513170644
Atomization enthalpy at 298.15 K (kcal/mol): -2060.368070672
Atomization free energy at 298.15 K (kcal/mol): -1893.782001424