Molecule SMILES: CCC1=CCOCC1O
Rotational constants A, B, C (GHz): 2.54586, 1.25739, 1.00776
Dipole moment mu (Debye): 1.7772
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1277.8778
Zero-point vibrational energy (Hartree): 0.182942
Internal energy at 0 K (Hartree): -424.234478
Internal energy at 298.15 K (Hartree): -424.225272
Enthalpy at 298.15 K (Hartree): -424.224328
Free energy at 298.15 K (Hartree): -424.268595
Heat capacity at 298.15 K (cal/mol K): 34.664
Atomization energy at 0 K (kcal/mol): -1992.1151717601
Atomization energy at 298.15 K (kcal/mol): -2005.0023240931
Atomization enthalpy at 298.15 K (kcal/mol): -2016.8572241211
Atomization free energy at 298.15 K (kcal/mol): -1850.6420126921