Molecule SMILES: C1C2C1C1OCC2C=C1
Rotational constants A, B, C (GHz): 2.61551, 1.95712, 1.94093
Dipole moment mu (Debye): 1.39
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 869.4352
Zero-point vibrational energy (Hartree): 0.163229
Internal energy at 0 K (Hartree): -385.878533
Internal energy at 298.15 K (Hartree): -385.872174
Enthalpy at 298.15 K (Hartree): -385.87123
Free energy at 298.15 K (Hartree): -385.908691
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1905.7749534321
Atomization energy at 298.15 K (kcal/mol): -1918.672145909
Atomization enthalpy at 298.15 K (kcal/mol): -1929.341053927
Atomization free energy at 298.15 K (kcal/mol): -1775.444471677