Molecule SMILES: CC1COC(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.3374, 1.39333, 1.06155
Dipole moment mu (Debye): 1.1108
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1275.192
Zero-point vibrational energy (Hartree): 0.205487
Internal energy at 0 K (Hartree): -388.31417
Internal energy at 298.15 K (Hartree): -388.304571
Enthalpy at 298.15 K (Hartree): -388.303627
Free energy at 298.15 K (Hartree): -388.348087
Heat capacity at 298.15 K (cal/mol K): 36.917
Atomization energy at 0 K (kcal/mol): -2178.455851837
Atomization energy at 298.15 K (kcal/mol): -2192.87412613
Atomization enthalpy at 298.15 K (kcal/mol): -2205.915018168
Atomization free energy at 298.15 K (kcal/mol): -2023.742252869