Molecule SMILES: CCC1=CCCOC1
Rotational constants A, B, C (GHz): 4.09856, 1.3741, 1.13712
Dipole moment mu (Debye): 1.2337
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1116.9307
Zero-point vibrational energy (Hartree): 0.178093
Internal energy at 0 K (Hartree): -349.018141
Internal energy at 298.15 K (Hartree): -349.00995
Enthalpy at 298.15 K (Hartree): -349.009006
Free energy at 298.15 K (Hartree): -349.05101
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1896.8856609381
Atomization energy at 298.15 K (kcal/mol): -1909.5211821621
Atomization enthalpy at 298.15 K (kcal/mol): -1920.783713694
Atomization free energy at 298.15 K (kcal/mol): -1764.0125127151