Molecule SMILES: CCC1C=CC2(O)CC12
Rotational constants A, B, C (GHz): 3.95881, 1.04479, 0.92976
Dipole moment mu (Debye): 1.2618
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1334.0315
Zero-point vibrational energy (Hartree): 0.18227
Internal energy at 0 K (Hartree): -387.085472
Internal energy at 298.15 K (Hartree): -387.076538
Enthalpy at 298.15 K (Hartree): -387.075594
Free energy at 298.15 K (Hartree): -387.118798
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -2035.288418469
Atomization energy at 298.15 K (kcal/mol): -2048.3468807591
Atomization enthalpy at 298.15 K (kcal/mol): -2060.201780787
Atomization free energy at 298.15 K (kcal/mol): -1893.5749234541