Molecule SMILES: C1CC=CCCOC1
Rotational constants A, B, C (GHz): 2.53135, 2.35352, 1.41573
Dipole moment mu (Debye): 1.0795
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 937.9787
Zero-point vibrational energy (Hartree): 0.179429
Internal energy at 0 K (Hartree): -349.004813
Internal energy at 298.15 K (Hartree): -348.997377
Enthalpy at 298.15 K (Hartree): -348.996433
Free energy at 298.15 K (Hartree): -349.036092
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1888.522220986
Atomization energy at 298.15 K (kcal/mol): -1901.631511505
Atomization enthalpy at 298.15 K (kcal/mol): -1912.894043037
Atomization free energy at 298.15 K (kcal/mol): -1754.651333453