Molecule SMILES: C#CC1COC1C1CO1
Rotational constants A, B, C (GHz): 2.4395, 1.5731, 1.13769
Dipole moment mu (Debye): 1.5341
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1090.4758
Zero-point vibrational energy (Hartree): 0.1346
Internal energy at 0 K (Hartree): -421.740556
Internal energy at 298.15 K (Hartree): -421.732157
Enthalpy at 298.15 K (Hartree): -421.731213
Free energy at 298.15 K (Hartree): -421.77396
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1682.8599112901
Atomization energy at 298.15 K (kcal/mol): -1692.69925241
Atomization enthalpy at 298.15 K (kcal/mol): -1702.1821684181
Atomization free energy at 298.15 K (kcal/mol): -1567.681261849