Molecule SMILES: CC(C)C(O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.31358, 1.18328, 1.01646
Dipole moment mu (Debye): 1.5073
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1368.3351
Zero-point vibrational energy (Hartree): 0.226539
Internal energy at 0 K (Hartree): -389.486759
Internal energy at 298.15 K (Hartree): -389.475785
Enthalpy at 298.15 K (Hartree): -389.474841
Free energy at 298.15 K (Hartree): -389.522001
Heat capacity at 298.15 K (cal/mol K): 41.859
Atomization energy at 0 K (kcal/mol): -2286.4143827241
Atomization energy at 298.15 K (kcal/mol): -2301.74693763
Atomization enthalpy at 298.15 K (kcal/mol): -2315.973821678
Atomization free energy at 298.15 K (kcal/mol): -2119.161271409