Molecule SMILES: CC(C)C1(CCC1)CO
Rotational constants A, B, C (GHz): 2.13785, 1.24799, 1.13056
Dipole moment mu (Debye): 1.4243
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1308.7772
Zero-point vibrational energy (Hartree): 0.227441
Internal energy at 0 K (Hartree): -389.48212
Internal energy at 298.15 K (Hartree): -389.471414
Enthalpy at 298.15 K (Hartree): -389.470469
Free energy at 298.15 K (Hartree): -389.517348
Heat capacity at 298.15 K (cal/mol K): 40.418
Atomization energy at 0 K (kcal/mol): -2283.5033684731
Atomization energy at 298.15 K (kcal/mol): -2299.0040957911
Atomization enthalpy at 298.15 K (kcal/mol): -2313.23035233
Atomization free energy at 298.15 K (kcal/mol): -2116.2414720321