Molecule SMILES: CC1(C)COCC1C=O
Rotational constants A, B, C (GHz): 2.186, 1.46171, 1.12533
Dipole moment mu (Debye): 1.6485
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1177.9974
Zero-point vibrational energy (Hartree): 0.181297
Internal energy at 0 K (Hartree): -424.243909
Internal energy at 298.15 K (Hartree): -424.234433
Enthalpy at 298.15 K (Hartree): -424.233488
Free energy at 298.15 K (Hartree): -424.278576
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -1998.033209139
Atomization energy at 298.15 K (kcal/mol): -2010.7509340421
Atomization enthalpy at 298.15 K (kcal/mol): -2022.6052065611
Atomization free energy at 298.15 K (kcal/mol): -1856.905180021