Molecule SMILES: CCC1=C(C)CC(O)C1
Rotational constants A, B, C (GHz): 2.22685, 1.2255, 0.91202
Dipole moment mu (Debye): 1.8333
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1400.4395
Zero-point vibrational energy (Hartree): 0.204985
Internal energy at 0 K (Hartree): -388.31962
Internal energy at 298.15 K (Hartree): -388.309533
Enthalpy at 298.15 K (Hartree): -388.308589
Free energy at 298.15 K (Hartree): -388.354699
Heat capacity at 298.15 K (cal/mol K): 37.827
Atomization energy at 0 K (kcal/mol): -2181.8757758871
Atomization energy at 298.15 K (kcal/mol): -2195.9878257881
Atomization enthalpy at 298.15 K (kcal/mol): -2209.028717826
Atomization free energy at 298.15 K (kcal/mol): -2027.8913423771