Molecule SMILES: CC1OCC(C)(C)C=C1
Rotational constants A, B, C (GHz): 3.09014, 1.17179, 1.0916
Dipole moment mu (Debye): 1.0386
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1277.5854
Zero-point vibrational energy (Hartree): 0.205065
Internal energy at 0 K (Hartree): -388.311517
Internal energy at 298.15 K (Hartree): -388.302023
Enthalpy at 298.15 K (Hartree): -388.301079
Free energy at 298.15 K (Hartree): -388.345045
Heat capacity at 298.15 K (cal/mol K): 37.254
Atomization energy at 0 K (kcal/mol): -2176.79107046
Atomization energy at 298.15 K (kcal/mol): -2191.275233198
Atomization enthalpy at 298.15 K (kcal/mol): -2204.316125236
Atomization free energy at 298.15 K (kcal/mol): -2021.833370491