Molecule SMILES: CC1C2OC2C1CC#C
Rotational constants A, B, C (GHz): 3.2199, 1.17355, 0.99121
Dipole moment mu (Debye): 1.6854
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1226.4257
Zero-point vibrational energy (Hartree): 0.157331
Internal energy at 0 K (Hartree): -385.818461
Internal energy at 298.15 K (Hartree): -385.80956
Enthalpy at 298.15 K (Hartree): -385.808616
Free energy at 298.15 K (Hartree): -385.852095
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -1868.0792327841
Atomization energy at 298.15 K (kcal/mol): -1879.381297383
Atomization enthalpy at 298.15 K (kcal/mol): -1890.050205401
Atomization free energy at 298.15 K (kcal/mol): -1739.929972313