Molecule SMILES: CCC1COC(C)C=C1
Rotational constants A, B, C (GHz): 3.66192, 0.95246, 0.85129
Dipole moment mu (Debye): 1.1865
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1483.0414
Zero-point vibrational energy (Hartree): 0.205932
Internal energy at 0 K (Hartree): -388.306258
Internal energy at 298.15 K (Hartree): -388.296718
Enthalpy at 298.15 K (Hartree): -388.295774
Free energy at 298.15 K (Hartree): -388.340628
Heat capacity at 298.15 K (cal/mol K): 36.279
Atomization energy at 0 K (kcal/mol): -2173.4910006291
Atomization energy at 298.15 K (kcal/mol): -2187.9462979531
Atomization enthalpy at 298.15 K (kcal/mol): -2200.987189991
Atomization free energy at 298.15 K (kcal/mol): -2019.061663238