Molecule SMILES: OC12CC3OC1C23C#C
Rotational constants A, B, C (GHz): 2.53584, 1.65126, 1.28612
Dipole moment mu (Debye): 1.1763
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 998.0432
Zero-point vibrational energy (Hartree): 0.110861
Internal energy at 0 K (Hartree): -420.514666
Internal energy at 298.15 K (Hartree): -420.507012
Enthalpy at 298.15 K (Hartree): -420.506068
Free energy at 298.15 K (Hartree): -420.546559
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1541.454523194
Atomization energy at 298.15 K (kcal/mol): -1549.984253031
Atomization enthalpy at 298.15 K (kcal/mol): -1558.281177029
Atomization free energy at 298.15 K (kcal/mol): -1438.6986694261