Molecule SMILES: OC1CC11C2CC2C1O
Rotational constants A, B, C (GHz): 2.45588, 1.49502, 1.24236
Dipole moment mu (Debye): 1.9724
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1084.7735
Zero-point vibrational energy (Hartree): 0.158291
Internal energy at 0 K (Hartree): -422.968062
Internal energy at 298.15 K (Hartree): -422.95937
Enthalpy at 298.15 K (Hartree): -422.958425
Free energy at 298.15 K (Hartree): -423.0012
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1825.27935393
Atomization energy at 298.15 K (kcal/mol): -1836.7119404011
Atomization enthalpy at 298.15 K (kcal/mol): -1847.38022091
Atomization free energy at 298.15 K (kcal/mol): -1696.562825323