Molecule SMILES: CCC1C(C)C1C(C)O
Rotational constants A, B, C (GHz): 2.28776, 1.05487, 0.8465
Dipole moment mu (Debye): 1.4173
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1523.0182
Zero-point vibrational energy (Hartree): 0.226668
Internal energy at 0 K (Hartree): -389.485604
Internal energy at 298.15 K (Hartree): -389.474217
Enthalpy at 298.15 K (Hartree): -389.473273
Free energy at 298.15 K (Hartree): -389.522305
Heat capacity at 298.15 K (cal/mol K): 41.643
Atomization energy at 0 K (kcal/mol): -2285.6896098291
Atomization energy at 298.15 K (kcal/mol): -2300.7630035181
Atomization enthalpy at 298.15 K (kcal/mol): -2314.989887566
Atomization free energy at 298.15 K (kcal/mol): -2119.3520341451