Molecule SMILES: CC12CCC(CC1O)O2
Rotational constants A, B, C (GHz): 2.12753, 1.89484, 1.52086
Dipole moment mu (Debye): 1.7117
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1011.1516
Zero-point vibrational energy (Hartree): 0.18427
Internal energy at 0 K (Hartree): -424.249473
Internal energy at 298.15 K (Hartree): -424.241277
Enthalpy at 298.15 K (Hartree): -424.240333
Free energy at 298.15 K (Hartree): -424.281701
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -2001.5246692151
Atomization energy at 298.15 K (kcal/mol): -2015.0456056381
Atomization enthalpy at 298.15 K (kcal/mol): -2026.9005056661
Atomization free energy at 298.15 K (kcal/mol): -1858.8661456461