Molecule SMILES: CC(C)C1CC1CO
Rotational constants A, B, C (GHz): 3.61609, 1.1194, 0.96416
Dipole moment mu (Debye): 1.3413
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1296.6564
Zero-point vibrational energy (Hartree): 0.198626
Internal energy at 0 K (Hartree): -350.192352
Internal energy at 298.15 K (Hartree): -350.182496
Enthalpy at 298.15 K (Hartree): -350.181552
Free energy at 298.15 K (Hartree): -350.227081
Heat capacity at 298.15 K (cal/mol K): 36.006
Atomization energy at 0 K (kcal/mol): -2005.8620114231
Atomization energy at 298.15 K (kcal/mol): -2019.2298356501
Atomization enthalpy at 298.15 K (kcal/mol): -2031.678359192
Atomization free energy at 298.15 K (kcal/mol): -1860.7850681681