Molecule SMILES: CC1(CCC1)C1CO1
Rotational constants A, B, C (GHz): 3.3238, 1.67902, 1.45634
Dipole moment mu (Debye): 1.6602
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 966.2785
Zero-point vibrational energy (Hartree): 0.176858
Internal energy at 0 K (Hartree): -348.975712
Internal energy at 298.15 K (Hartree): -348.967615
Enthalpy at 298.15 K (Hartree): -348.966671
Free energy at 298.15 K (Hartree): -349.007976
Heat capacity at 298.15 K (cal/mol K): 31.004
Atomization energy at 0 K (kcal/mol): -1870.261081577
Atomization energy at 298.15 K (kcal/mol): -1882.9555886471
Atomization enthalpy at 298.15 K (kcal/mol): -1894.218120179
Atomization free energy at 298.15 K (kcal/mol): -1737.008290409