Molecule SMILES: CCC1C2CC(O)CC12
Rotational constants A, B, C (GHz): 2.25053, 1.37585, 1.15245
Dipole moment mu (Debye): 1.5571
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1228.6527
Zero-point vibrational energy (Hartree): 0.207085
Internal energy at 0 K (Hartree): -388.291674
Internal energy at 298.15 K (Hartree): -388.282502
Enthalpy at 298.15 K (Hartree): -388.281558
Free energy at 298.15 K (Hartree): -388.325623
Heat capacity at 298.15 K (cal/mol K): 35.536
Atomization energy at 0 K (kcal/mol): -2164.3394093731
Atomization energy at 298.15 K (kcal/mol): -2179.0256300091
Atomization enthalpy at 298.15 K (kcal/mol): -2192.066522047
Atomization free energy at 298.15 K (kcal/mol): -2009.6458906931