Molecule SMILES: C1C2CC1C1=COC=C21
Rotational constants A, B, C (GHz): 4.0819, 1.55267, 1.35563
Dipole moment mu (Debye): 1.5604
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 954.9192
Zero-point vibrational energy (Hartree): 0.140334
Internal energy at 0 K (Hartree): -384.679117
Internal energy at 298.15 K (Hartree): -384.673138
Enthalpy at 298.15 K (Hartree): -384.672194
Free energy at 298.15 K (Hartree): -384.709236
Heat capacity at 298.15 K (cal/mol K): 25.632
Atomization energy at 0 K (kcal/mol): -1780.9822386021
Atomization energy at 298.15 K (kcal/mol): -1792.3407790111
Atomization enthalpy at 298.15 K (kcal/mol): -1801.823695019
Atomization free energy at 298.15 K (kcal/mol): -1663.998245768