Molecule SMILES: CC1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.52612, 1.44587, 1.26286
Dipole moment mu (Debye): 1.4329
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1038.8941
Zero-point vibrational energy (Hartree): 0.17757
Internal energy at 0 K (Hartree): -349.003232
Internal energy at 298.15 K (Hartree): -348.995224
Enthalpy at 298.15 K (Hartree): -348.99428
Free energy at 298.15 K (Hartree): -349.036071
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1887.5301292571
Atomization energy at 298.15 K (kcal/mol): -1900.2804846281
Atomization enthalpy at 298.15 K (kcal/mol): -1911.54301616
Atomization free energy at 298.15 K (kcal/mol): -1754.6381557641