Molecule SMILES: CC1OC(CC=C1)C#C
Rotational constants A, B, C (GHz): 2.43618, 1.43502, 1.18441
Dipole moment mu (Debye): 1.0638
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1145.2194
Zero-point vibrational energy (Hartree): 0.158513
Internal energy at 0 K (Hartree): -385.863541
Internal energy at 298.15 K (Hartree): -385.854824
Enthalpy at 298.15 K (Hartree): -385.85388
Free energy at 298.15 K (Hartree): -385.896717
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1896.367338504
Atomization energy at 298.15 K (kcal/mol): -1907.784864759
Atomization enthalpy at 298.15 K (kcal/mol): -1918.453772777
Atomization free energy at 298.15 K (kcal/mol): -1767.930678911