Molecule SMILES: C#CCOc1ncon1
Rotational constants A, B, C (GHz): 7.8405, 0.81178, 0.739
Dipole moment mu (Debye): 0.3082
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1413.113
Zero-point vibrational energy (Hartree): 0.088518
Internal energy at 0 K (Hartree): -452.693502
Internal energy at 298.15 K (Hartree): -452.685751
Enthalpy at 298.15 K (Hartree): -452.684807
Free energy at 298.15 K (Hartree): -452.7268
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1356.4673800301
Atomization energy at 298.15 K (kcal/mol): -1363.157880988
Atomization enthalpy at 298.15 K (kcal/mol): -1370.268812976
Atomization free energy at 298.15 K (kcal/mol): -1267.3479243411