Molecule SMILES: CC(C)C1OCC(C)=C1
Rotational constants A, B, C (GHz): 3.24132, 1.01812, 0.82649
Dipole moment mu (Debye): 1.703
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1493.0591
Zero-point vibrational energy (Hartree): 0.204199
Internal energy at 0 K (Hartree): -388.312253
Internal energy at 298.15 K (Hartree): -388.302114
Enthalpy at 298.15 K (Hartree): -388.30117
Free energy at 298.15 K (Hartree): -388.347392
Heat capacity at 298.15 K (cal/mol K): 37.533
Atomization energy at 0 K (kcal/mol): -2177.252917084
Atomization energy at 298.15 K (kcal/mol): -2191.3323365171
Atomization enthalpy at 298.15 K (kcal/mol): -2204.373228555
Atomization free energy at 298.15 K (kcal/mol): -2023.3061341141