Molecule SMILES: O=C1CCC1OCC#C
Rotational constants A, B, C (GHz): 4.00881, 0.85515, 0.74474
Dipole moment mu (Debye): 2.273
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1496.149
Zero-point vibrational energy (Hartree): 0.132667
Internal energy at 0 K (Hartree): -421.778767
Internal energy at 298.15 K (Hartree): -421.769534
Enthalpy at 298.15 K (Hartree): -421.76859
Free energy at 298.15 K (Hartree): -421.813851
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1706.8376576891
Atomization energy at 298.15 K (kcal/mol): -1716.153656303
Atomization enthalpy at 298.15 K (kcal/mol): -1725.636572311
Atomization free energy at 298.15 K (kcal/mol): -1592.7132233681