Molecule SMILES: COCC(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.96652, 0.87448, 0.81971
Dipole moment mu (Debye): 0.3991
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1556.9038
Zero-point vibrational energy (Hartree): 0.202783
Internal energy at 0 K (Hartree): -425.402162
Internal energy at 298.15 K (Hartree): -425.391336
Enthalpy at 298.15 K (Hartree): -425.390392
Free energy at 298.15 K (Hartree): -425.438188
Heat capacity at 298.15 K (cal/mol K): 39.573
Atomization energy at 0 K (kcal/mol): -2096.995771002
Atomization energy at 298.15 K (kcal/mol): -2110.6434642431
Atomization enthalpy at 298.15 K (kcal/mol): -2123.6843562811
Atomization free energy at 298.15 K (kcal/mol): -1943.3495648431