Molecule SMILES: OC1(CC2CC12)C1CO1
Rotational constants A, B, C (GHz): 3.21704, 1.34728, 1.17417
Dipole moment mu (Debye): 1.4367
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1104.1271
Zero-point vibrational energy (Hartree): 0.158582
Internal energy at 0 K (Hartree): -422.966305
Internal energy at 298.15 K (Hartree): -422.958099
Enthalpy at 298.15 K (Hartree): -422.957155
Free energy at 298.15 K (Hartree): -422.998946
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1824.176820617
Atomization energy at 298.15 K (kcal/mol): -1835.9143764621
Atomization enthalpy at 298.15 K (kcal/mol): -1846.58328448
Atomization free energy at 298.15 K (kcal/mol): -1695.148420037