Molecule SMILES: CC1CC2(CC2)C1(C)O
Rotational constants A, B, C (GHz): 2.38187, 1.40639, 1.19647
Dipole moment mu (Debye): 1.3776
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1200.6866
Zero-point vibrational energy (Hartree): 0.203754
Internal energy at 0 K (Hartree): -388.275681
Internal energy at 298.15 K (Hartree): -388.265807
Enthalpy at 298.15 K (Hartree): -388.264863
Free energy at 298.15 K (Hartree): -388.309494
Heat capacity at 298.15 K (cal/mol K): 38.619
Atomization energy at 0 K (kcal/mol): -2154.3036579361
Atomization energy at 298.15 K (kcal/mol): -2168.5493672541
Atomization enthalpy at 298.15 K (kcal/mol): -2181.590259292
Atomization free energy at 298.15 K (kcal/mol): -1999.524798032