Molecule SMILES: C#CCOc1cnon1
Rotational constants A, B, C (GHz): 7.8242, 0.7902, 0.72093
Dipole moment mu (Debye): 3.1454
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1439.5755
Zero-point vibrational energy (Hartree): 0.087677
Internal energy at 0 K (Hartree): -452.650817
Internal energy at 298.15 K (Hartree): -452.642981
Enthalpy at 298.15 K (Hartree): -452.642037
Free energy at 298.15 K (Hartree): -452.684214
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1329.6821583651
Atomization energy at 298.15 K (kcal/mol): -1336.319321058
Atomization enthalpy at 298.15 K (kcal/mol): -1343.430253046
Atomization free energy at 298.15 K (kcal/mol): -1240.6248260671