Molecule SMILES: OC1C2CCC12
Rotational constants A, B, C (GHz): 6.04615, 3.50039, 3.42472
Dipole moment mu (Debye): 1.3959
Isotropic polarizability alpha (Bohr^3): 52.57
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 485.374
Zero-point vibrational energy (Hartree): 0.120797
Internal energy at 0 K (Hartree): -270.394458
Internal energy at 298.15 K (Hartree): -270.388966
Enthalpy at 298.15 K (Hartree): -270.388022
Free energy at 298.15 K (Hartree): -270.422979
Heat capacity at 298.15 K (cal/mol K): 21.07
Atomization energy at 0 K (kcal/mol): -1313.900307015
Atomization energy at 298.15 K (kcal/mol): -1322.896903548
Atomization enthalpy at 298.15 K (kcal/mol): -1330.602714068
Atomization free energy at 298.15 K (kcal/mol): -1223.294910014