Molecule SMILES: OC1C=CC2OC12C#C
Rotational constants A, B, C (GHz): 2.73392, 1.57765, 1.24541
Dipole moment mu (Debye): 2.1269
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1010.9313
Zero-point vibrational energy (Hartree): 0.111388
Internal energy at 0 K (Hartree): -420.567227
Internal energy at 298.15 K (Hartree): -420.559456
Enthalpy at 298.15 K (Hartree): -420.558512
Free energy at 298.15 K (Hartree): -420.599318
Heat capacity at 298.15 K (cal/mol K): 30.24
Atomization energy at 0 K (kcal/mol): -1574.4370237431
Atomization energy at 298.15 K (kcal/mol): -1582.8933350271
Atomization enthalpy at 298.15 K (kcal/mol): -1591.190259025
Atomization free energy at 298.15 K (kcal/mol): -1471.805416757