Molecule SMILES: C#CC12OCC1C1NC21
Rotational constants A, B, C (GHz): 3.04259, 1.61674, 1.32263
Dipole moment mu (Debye): 3.0632
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 978.5362
Zero-point vibrational energy (Hartree): 0.123984
Internal energy at 0 K (Hartree): -400.625569
Internal energy at 298.15 K (Hartree): -400.618316
Enthalpy at 298.15 K (Hartree): -400.617371
Free energy at 298.15 K (Hartree): -400.657016
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1598.7762153261
Atomization energy at 298.15 K (kcal/mol): -1608.446129016
Atomization enthalpy at 298.15 K (kcal/mol): -1617.33542151
Atomization free energy at 298.15 K (kcal/mol): -1489.002928411