Molecule SMILES: CC1(OCCC=C1)C#C
Rotational constants A, B, C (GHz): 2.51644, 1.3966, 1.30351
Dipole moment mu (Debye): 1.1663
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1110.0675
Zero-point vibrational energy (Hartree): 0.158255
Internal energy at 0 K (Hartree): -385.863459
Internal energy at 298.15 K (Hartree): -385.854732
Enthalpy at 298.15 K (Hartree): -385.853788
Free energy at 298.15 K (Hartree): -385.896369
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1896.315882766
Atomization energy at 298.15 K (kcal/mol): -1907.727133931
Atomization enthalpy at 298.15 K (kcal/mol): -1918.396041949
Atomization free energy at 298.15 K (kcal/mol): -1767.712305779