Molecule SMILES: CCC1OCC=C1C#C
Rotational constants A, B, C (GHz): 2.10408, 1.44813, 0.90232
Dipole moment mu (Debye): 1.1152
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1304.7692
Zero-point vibrational energy (Hartree): 0.157625
Internal energy at 0 K (Hartree): -385.871721
Internal energy at 298.15 K (Hartree): -385.862427
Enthalpy at 298.15 K (Hartree): -385.861482
Free energy at 298.15 K (Hartree): -385.906223
Heat capacity at 298.15 K (cal/mol K): 34.157
Atomization energy at 0 K (kcal/mol): -1901.500362124
Atomization energy at 298.15 K (kcal/mol): -1912.5558156861
Atomization enthalpy at 298.15 K (kcal/mol): -1923.224096195
Atomization free energy at 298.15 K (kcal/mol): -1773.895779465