Molecule SMILES: CCC1=CC(C)OC1
Rotational constants A, B, C (GHz): 4.98978, 1.1878, 1.04937
Dipole moment mu (Debye): 1.7281
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1201.3854
Zero-point vibrational energy (Hartree): 0.176428
Internal energy at 0 K (Hartree): -349.02135
Internal energy at 298.15 K (Hartree): -349.012566
Enthalpy at 298.15 K (Hartree): -349.011622
Free energy at 298.15 K (Hartree): -349.055125
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1898.899337319
Atomization energy at 298.15 K (kcal/mol): -1911.1627457061
Atomization enthalpy at 298.15 K (kcal/mol): -1922.425277238
Atomization free energy at 298.15 K (kcal/mol): -1766.59471225