Molecule SMILES: COCC(C)C1CC1O
Rotational constants A, B, C (GHz): 3.2776, 0.78536, 0.71139
Dipole moment mu (Debye): 2.0794
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1690.0516
Zero-point vibrational energy (Hartree): 0.203235
Internal energy at 0 K (Hartree): -425.39799
Internal energy at 298.15 K (Hartree): -425.387146
Enthalpy at 298.15 K (Hartree): -425.386201
Free energy at 298.15 K (Hartree): -425.434421
Heat capacity at 298.15 K (cal/mol K): 39.074
Atomization energy at 0 K (kcal/mol): -2094.3778034541
Atomization energy at 298.15 K (kcal/mol): -2108.014201533
Atomization enthalpy at 298.15 K (kcal/mol): -2121.054466062
Atomization free energy at 298.15 K (kcal/mol): -1940.98573844