Molecule SMILES: CCC1=CCOCC1
Rotational constants A, B, C (GHz): 4.18964, 1.34403, 1.12548
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1120.9019
Zero-point vibrational energy (Hartree): 0.178117
Internal energy at 0 K (Hartree): -349.018398
Internal energy at 298.15 K (Hartree): -349.010248
Enthalpy at 298.15 K (Hartree): -349.009304
Free energy at 298.15 K (Hartree): -349.05114
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1897.046930751
Atomization energy at 298.15 K (kcal/mol): -1909.7081798441
Atomization enthalpy at 298.15 K (kcal/mol): -1920.970711376
Atomization free energy at 298.15 K (kcal/mol): -1764.094088885