Molecule SMILES: CC(C)C1CC2CC1O2
Rotational constants A, B, C (GHz): 3.17204, 1.20179, 1.04161
Dipole moment mu (Debye): 1.5468
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1271.0992
Zero-point vibrational energy (Hartree): 0.206814
Internal energy at 0 K (Hartree): -388.278992
Internal energy at 298.15 K (Hartree): -388.270295
Enthalpy at 298.15 K (Hartree): -388.269351
Free energy at 298.15 K (Hartree): -388.312225
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -2156.3813402351
Atomization energy at 298.15 K (kcal/mol): -2171.3656276461
Atomization enthalpy at 298.15 K (kcal/mol): -2184.406519684
Atomization free energy at 298.15 K (kcal/mol): -2001.2385251111