Molecule SMILES: CC1OCCC(=C1)C#C
Rotational constants A, B, C (GHz): 3.03838, 1.15389, 0.88246
Dipole moment mu (Debye): 0.6336
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1325.0538
Zero-point vibrational energy (Hartree): 0.1586
Internal energy at 0 K (Hartree): -385.874513
Internal energy at 298.15 K (Hartree): -385.865704
Enthalpy at 298.15 K (Hartree): -385.86476
Free energy at 298.15 K (Hartree): -385.907855
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1903.252367252
Atomization energy at 298.15 K (kcal/mol): -1914.612162679
Atomization enthalpy at 298.15 K (kcal/mol): -1925.281070697
Atomization free energy at 298.15 K (kcal/mol): -1774.919874153