Molecule SMILES: OC12CCC(CC1)C2
Rotational constants A, B, C (GHz): 3.14077, 2.18008, 1.83726
Dipole moment mu (Debye): 1.3239
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 831.2889
Zero-point vibrational energy (Hartree): 0.180368
Internal energy at 0 K (Hartree): -349.031042
Internal energy at 298.15 K (Hartree): -349.024125
Enthalpy at 298.15 K (Hartree): -349.023181
Free energy at 298.15 K (Hartree): -349.061558
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1904.9811545471
Atomization energy at 298.15 K (kcal/mol): -1918.416122237
Atomization enthalpy at 298.15 K (kcal/mol): -1929.678653769
Atomization free energy at 298.15 K (kcal/mol): -1770.6314776471