Molecule SMILES: CCC(C)(O)C1CC1
Rotational constants A, B, C (GHz): 3.52719, 1.32571, 1.26072
Dipole moment mu (Debye): 1.3754
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1119.149
Zero-point vibrational energy (Hartree): 0.198245
Internal energy at 0 K (Hartree): -350.197275
Internal energy at 298.15 K (Hartree): -350.187589
Enthalpy at 298.15 K (Hartree): -350.186645
Free energy at 298.15 K (Hartree): -350.231282
Heat capacity at 298.15 K (cal/mol K): 36.575
Atomization energy at 0 K (kcal/mol): -2008.95123823
Atomization energy at 298.15 K (kcal/mol): -2022.4257389871
Atomization enthalpy at 298.15 K (kcal/mol): -2034.874262529
Atomization free energy at 298.15 K (kcal/mol): -1863.4212334771