Molecule SMILES: OC(C#C)C1CCC1
Rotational constants A, B, C (GHz): 3.93009, 1.34868, 1.17837
Dipole moment mu (Debye): 1.2956
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1065.865
Zero-point vibrational energy (Hartree): 0.152635
Internal energy at 0 K (Hartree): -347.753245
Internal energy at 298.15 K (Hartree): -347.74473
Enthalpy at 298.15 K (Hartree): -347.743785
Free energy at 298.15 K (Hartree): -347.786294
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1731.003656788
Atomization energy at 298.15 K (kcal/mol): -1741.658759608
Atomization enthalpy at 298.15 K (kcal/mol): -1751.734671621
Atomization free energy at 298.15 K (kcal/mol): -1611.6144219571