Molecule SMILES: CCC12CCC(CO1)C2
Rotational constants A, B, C (GHz): 2.99343, 1.36822, 1.26002
Dipole moment mu (Debye): 1.4323
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1150.7035
Zero-point vibrational energy (Hartree): 0.208167
Internal energy at 0 K (Hartree): -388.317633
Internal energy at 298.15 K (Hartree): -388.309321
Enthalpy at 298.15 K (Hartree): -388.308377
Free energy at 298.15 K (Hartree): -388.350231
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -2180.6289155041
Atomization energy at 298.15 K (kcal/mol): -2195.8547938801
Atomization enthalpy at 298.15 K (kcal/mol): -2208.895685918
Atomization free energy at 298.15 K (kcal/mol): -2025.0876321651