Molecule SMILES: CCCC1=CCOC1
Rotational constants A, B, C (GHz): 5.7932, 0.97614, 0.89367
Dipole moment mu (Debye): 1.8537
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1348.6709
Zero-point vibrational energy (Hartree): 0.176976
Internal energy at 0 K (Hartree): -349.015023
Internal energy at 298.15 K (Hartree): -349.00629
Enthalpy at 298.15 K (Hartree): -349.005345
Free energy at 298.15 K (Hartree): -349.049192
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1894.929087876
Atomization energy at 298.15 K (kcal/mol): -1907.224499222
Atomization enthalpy at 298.15 K (kcal/mol): -1918.486403245
Atomization free energy at 298.15 K (kcal/mol): -1762.8717013531