Molecule SMILES: CC(C)C1(CC1O)C=O
Rotational constants A, B, C (GHz): 1.76678, 1.51801, 1.1101
Dipole moment mu (Debye): 2.5521
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1235.0346
Zero-point vibrational energy (Hartree): 0.179208
Internal energy at 0 K (Hartree): -424.226656
Internal energy at 298.15 K (Hartree): -424.216259
Enthalpy at 298.15 K (Hartree): -424.215315
Free energy at 298.15 K (Hartree): -424.261656
Heat capacity at 298.15 K (cal/mol K): 38.126
Atomization energy at 0 K (kcal/mol): -1987.2067963621
Atomization energy at 298.15 K (kcal/mol): -1999.3465854761
Atomization enthalpy at 298.15 K (kcal/mol): -2011.201485504
Atomization free energy at 298.15 K (kcal/mol): -1846.2877277411