Molecule SMILES: CCC1=CCOC1C#C
Rotational constants A, B, C (GHz): 1.90259, 1.56877, 1.0071
Dipole moment mu (Debye): 1.9329
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1248.9113
Zero-point vibrational energy (Hartree): 0.157668
Internal energy at 0 K (Hartree): -385.860366
Internal energy at 298.15 K (Hartree): -385.851013
Enthalpy at 298.15 K (Hartree): -385.850069
Free energy at 298.15 K (Hartree): -385.895242
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1894.374997429
Atomization energy at 298.15 K (kcal/mol): -1905.3934279601
Atomization enthalpy at 298.15 K (kcal/mol): -1916.062335978
Atomization free energy at 298.15 K (kcal/mol): -1767.0051031361