Molecule SMILES: OC1C2COC1C2C#C
Rotational constants A, B, C (GHz): 3.18628, 1.3539, 1.17433
Dipole moment mu (Debye): 1.1383
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1071.9682
Zero-point vibrational energy (Hartree): 0.136393
Internal energy at 0 K (Hartree): -421.76356
Internal energy at 298.15 K (Hartree): -421.755989
Enthalpy at 298.15 K (Hartree): -421.755044
Free energy at 298.15 K (Hartree): -421.795326
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1697.295128326
Atomization energy at 298.15 K (kcal/mol): -1707.654046898
Atomization enthalpy at 298.15 K (kcal/mol): -1717.136335397
Atomization free energy at 298.15 K (kcal/mol): -1581.088619143