Molecule SMILES: CC#CC1COC=N1
Rotational constants A, B, C (GHz): 5.89995, 1.05597, 0.98551
Dipole moment mu (Debye): 1.7162
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1194.8126
Zero-point vibrational energy (Hartree): 0.118995
Internal energy at 0 K (Hartree): -362.647647
Internal energy at 298.15 K (Hartree): -362.639537
Enthalpy at 298.15 K (Hartree): -362.638593
Free energy at 298.15 K (Hartree): -362.682486
Heat capacity at 298.15 K (cal/mol K): 27.184
Atomization energy at 0 K (kcal/mol): -1516.4784099761
Atomization energy at 298.15 K (kcal/mol): -1524.7213682001
Atomization enthalpy at 298.15 K (kcal/mol): -1533.018919707
Atomization free energy at 298.15 K (kcal/mol): -1417.960751994