Molecule SMILES: C1CCC(C1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.27539, 1.0469, 0.99801
Dipole moment mu (Debye): 1.302
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1339.075
Zero-point vibrational energy (Hartree): 0.206797
Internal energy at 0 K (Hartree): -388.293467
Internal energy at 298.15 K (Hartree): -388.284295
Enthalpy at 298.15 K (Hartree): -388.283351
Free energy at 298.15 K (Hartree): -388.327988
Heat capacity at 298.15 K (cal/mol K): 35.533
Atomization energy at 0 K (kcal/mol): -2165.4645330101
Atomization energy at 298.15 K (kcal/mol): -2180.1507536461
Atomization enthalpy at 298.15 K (kcal/mol): -2193.191645684
Atomization free energy at 298.15 K (kcal/mol): -2011.1299494781