Molecule SMILES: CCC1(C)CC2CC1O2
Rotational constants A, B, C (GHz): 2.89955, 1.34392, 1.20838
Dipole moment mu (Debye): 1.5612
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1174.0352
Zero-point vibrational energy (Hartree): 0.206444
Internal energy at 0 K (Hartree): -388.278165
Internal energy at 298.15 K (Hartree): -388.269423
Enthalpy at 298.15 K (Hartree): -388.268479
Free energy at 298.15 K (Hartree): -388.311001
Heat capacity at 298.15 K (cal/mol K): 35.038
Atomization energy at 0 K (kcal/mol): -2155.8623902921
Atomization energy at 298.15 K (kcal/mol): -2170.8184397981
Atomization enthalpy at 298.15 K (kcal/mol): -2183.859331836
Atomization free energy at 298.15 K (kcal/mol): -2000.470454095