Molecule SMILES: CC(C)C1OCCC=C1
Rotational constants A, B, C (GHz): 3.09247, 1.14764, 0.89298
Dipole moment mu (Debye): 1.0199
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1386.7413
Zero-point vibrational energy (Hartree): 0.205891
Internal energy at 0 K (Hartree): -388.306804
Internal energy at 298.15 K (Hartree): -388.29736
Enthalpy at 298.15 K (Hartree): -388.296416
Free energy at 298.15 K (Hartree): -388.341145
Heat capacity at 298.15 K (cal/mol K): 36.138
Atomization energy at 0 K (kcal/mol): -2173.8336205431
Atomization energy at 298.15 K (kcal/mol): -2188.3491587311
Atomization enthalpy at 298.15 K (kcal/mol): -2201.390050769
Atomization free energy at 298.15 K (kcal/mol): -2019.386085391