Molecule SMILES: CCC1C(C)CC1CO
Rotational constants A, B, C (GHz): 2.24196, 1.07422, 0.88
Dipole moment mu (Debye): 1.3034
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1483.6333
Zero-point vibrational energy (Hartree): 0.228145
Internal energy at 0 K (Hartree): -389.480895
Internal energy at 298.15 K (Hartree): -389.470221
Enthalpy at 298.15 K (Hartree): -389.469277
Free energy at 298.15 K (Hartree): -389.516375
Heat capacity at 298.15 K (cal/mol K): 39.823
Atomization energy at 0 K (kcal/mol): -2282.734669948
Atomization energy at 298.15 K (kcal/mol): -2298.2554775541
Atomization enthalpy at 298.15 K (kcal/mol): -2312.482361602
Atomization free energy at 298.15 K (kcal/mol): -2115.6309057751