Molecule SMILES: CCC1=CCOCCC1
Rotational constants A, B, C (GHz): 3.08299, 1.05168, 0.85646
Dipole moment mu (Debye): 1.5062
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1441.5473
Zero-point vibrational energy (Hartree): 0.207004
Internal energy at 0 K (Hartree): -388.299316
Internal energy at 298.15 K (Hartree): -388.290061
Enthalpy at 298.15 K (Hartree): -388.289117
Free energy at 298.15 K (Hartree): -388.333542
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -2169.134833151
Atomization energy at 298.15 K (kcal/mol): -2183.7689705401
Atomization enthalpy at 298.15 K (kcal/mol): -2196.809862578
Atomization free energy at 298.15 K (kcal/mol): -2014.6151344641