Molecule SMILES: CC1OCCC=C1C#C
Rotational constants A, B, C (GHz): 2.68384, 1.39099, 0.98123
Dipole moment mu (Debye): 1.0214
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1218.9939
Zero-point vibrational energy (Hartree): 0.158673
Internal energy at 0 K (Hartree): -385.87409
Internal energy at 298.15 K (Hartree): -385.865304
Enthalpy at 298.15 K (Hartree): -385.86436
Free energy at 298.15 K (Hartree): -385.907311
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1902.9869309451
Atomization energy at 298.15 K (kcal/mol): -1914.361159079
Atomization enthalpy at 298.15 K (kcal/mol): -1925.030067097
Atomization free energy at 298.15 K (kcal/mol): -1774.578509257