Molecule SMILES: OC12C3OC3C1C2C#C
Rotational constants A, B, C (GHz): 2.58021, 1.67304, 1.27108
Dipole moment mu (Debye): 1.4907
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 993.2847
Zero-point vibrational energy (Hartree): 0.109688
Internal energy at 0 K (Hartree): -420.49144
Internal energy at 298.15 K (Hartree): -420.483626
Enthalpy at 298.15 K (Hartree): -420.482681
Free energy at 298.15 K (Hartree): -420.523346
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1526.8799991601
Atomization energy at 298.15 K (kcal/mol): -1535.3093275571
Atomization enthalpy at 298.15 K (kcal/mol): -1543.605624046
Atomization free energy at 298.15 K (kcal/mol): -1424.132303009