Molecule SMILES: CC1(CC1)C1CCCO1
Rotational constants A, B, C (GHz): 3.04009, 1.24303, 1.02605
Dipole moment mu (Debye): 1.5624
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1271.9239
Zero-point vibrational energy (Hartree): 0.206618
Internal energy at 0 K (Hartree): -388.292614
Internal energy at 298.15 K (Hartree): -388.283509
Enthalpy at 298.15 K (Hartree): -388.282565
Free energy at 298.15 K (Hartree): -388.326783
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -2164.9292678331
Atomization energy at 298.15 K (kcal/mol): -2179.6575315721
Atomization enthalpy at 298.15 K (kcal/mol): -2192.69842361
Atomization free energy at 298.15 K (kcal/mol): -2010.373801133