Molecule SMILES: CCC1CC(C)=CC1O
Rotational constants A, B, C (GHz): 3.11997, 1.04927, 0.8651
Dipole moment mu (Debye): 2.0091
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1444.4354
Zero-point vibrational energy (Hartree): 0.205324
Internal energy at 0 K (Hartree): -388.316439
Internal energy at 298.15 K (Hartree): -388.306466
Enthalpy at 298.15 K (Hartree): -388.305522
Free energy at 298.15 K (Hartree): -388.351063
Heat capacity at 298.15 K (cal/mol K): 37.691
Atomization energy at 0 K (kcal/mol): -2179.8796697581
Atomization energy at 298.15 K (kcal/mol): -2194.0632556851
Atomization enthalpy at 298.15 K (kcal/mol): -2207.104147723
Atomization free energy at 298.15 K (kcal/mol): -2025.6097196531