Molecule SMILES: CC(C)C(CO)C1CC1
Rotational constants A, B, C (GHz): 1.86287, 1.33935, 0.8341
Dipole moment mu (Debye): 1.726
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1469.8668
Zero-point vibrational energy (Hartree): 0.227872
Internal energy at 0 K (Hartree): -389.477496
Internal energy at 298.15 K (Hartree): -389.466735
Enthalpy at 298.15 K (Hartree): -389.465791
Free energy at 298.15 K (Hartree): -389.513292
Heat capacity at 298.15 K (cal/mol K): 40.551
Atomization energy at 0 K (kcal/mol): -2280.601766857
Atomization energy at 298.15 K (kcal/mol): -2296.0679811801
Atomization enthalpy at 298.15 K (kcal/mol): -2310.294865228
Atomization free energy at 298.15 K (kcal/mol): -2113.696295528