Molecule SMILES: CCC1C(C)C1O
Rotational constants A, B, C (GHz): 3.76399, 1.89874, 1.60646
Dipole moment mu (Debye): 1.2562
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 879.543
Zero-point vibrational energy (Hartree): 0.170293
Internal energy at 0 K (Hartree): -310.906869
Internal energy at 298.15 K (Hartree): -310.898251
Enthalpy at 298.15 K (Hartree): -310.897306
Free energy at 298.15 K (Hartree): -310.93973
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1730.909530438
Atomization energy at 298.15 K (kcal/mol): -1742.3879250661
Atomization enthalpy at 298.15 K (kcal/mol): -1753.057460593
Atomization free energy at 298.15 K (kcal/mol): -1607.158480548