Molecule SMILES: C#CC1NC1C1COC1
Rotational constants A, B, C (GHz): 3.19211, 1.02255, 0.86358
Dipole moment mu (Debye): 1.9099
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1342.558
Zero-point vibrational energy (Hartree): 0.146981
Internal energy at 0 K (Hartree): -401.856024
Internal energy at 298.15 K (Hartree): -401.84722
Enthalpy at 298.15 K (Hartree): -401.846276
Free energy at 298.15 K (Hartree): -401.891102
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1743.046182007
Atomization energy at 298.15 K (kcal/mol): -1753.5199347261
Atomization enthalpy at 298.15 K (kcal/mol): -1763.595846739
Atomization free energy at 298.15 K (kcal/mol): -1622.180418499