Molecule SMILES: CCC1C2OC2C1C#C
Rotational constants A, B, C (GHz): 2.03309, 1.68477, 1.10301
Dipole moment mu (Debye): 1.8712
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1157.6134
Zero-point vibrational energy (Hartree): 0.157303
Internal energy at 0 K (Hartree): -385.817809
Internal energy at 298.15 K (Hartree): -385.808883
Enthalpy at 298.15 K (Hartree): -385.807939
Free energy at 298.15 K (Hartree): -385.851403
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1867.6700969161
Atomization energy at 298.15 K (kcal/mol): -1878.95647379
Atomization enthalpy at 298.15 K (kcal/mol): -1889.625381808
Atomization free energy at 298.15 K (kcal/mol): -1739.4957360851