Molecule SMILES: COCC1C(C)C1CO
Rotational constants A, B, C (GHz): 2.04507, 1.1984, 0.89684
Dipole moment mu (Debye): 2.9382
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1425.1979
Zero-point vibrational energy (Hartree): 0.205004
Internal energy at 0 K (Hartree): -425.398882
Internal energy at 298.15 K (Hartree): -425.388456
Enthalpy at 298.15 K (Hartree): -425.387512
Free energy at 298.15 K (Hartree): -425.434299
Heat capacity at 298.15 K (cal/mol K): 38.103
Atomization energy at 0 K (kcal/mol): -2094.9375414821
Atomization energy at 298.15 K (kcal/mol): -2108.8362383231
Atomization enthalpy at 298.15 K (kcal/mol): -2121.877130361
Atomization free energy at 298.15 K (kcal/mol): -1940.9091823421