Molecule SMILES: OC1(C#C)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.45664, 1.56969, 1.35119
Dipole moment mu (Debye): 2.3845
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 941.9389
Zero-point vibrational energy (Hartree): 0.111239
Internal energy at 0 K (Hartree): -420.513612
Internal energy at 298.15 K (Hartree): -420.506416
Enthalpy at 298.15 K (Hartree): -420.505472
Free energy at 298.15 K (Hartree): -420.544927
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1540.7931287081
Atomization energy at 298.15 K (kcal/mol): -1549.6102576671
Atomization enthalpy at 298.15 K (kcal/mol): -1557.907181665
Atomization free energy at 298.15 K (kcal/mol): -1437.674574738