Molecule SMILES: CC(C)C1C2CCC1O2
Rotational constants A, B, C (GHz): 2.80601, 1.23833, 1.14744
Dipole moment mu (Debye): 1.815
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1231.2117
Zero-point vibrational energy (Hartree): 0.206837
Internal energy at 0 K (Hartree): -388.279467
Internal energy at 298.15 K (Hartree): -388.270692
Enthalpy at 298.15 K (Hartree): -388.269748
Free energy at 298.15 K (Hartree): -388.312815
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -2156.6794070101
Atomization energy at 298.15 K (kcal/mol): -2171.6147487191
Atomization enthalpy at 298.15 K (kcal/mol): -2184.655640757
Atomization free energy at 298.15 K (kcal/mol): -2001.6087554211