Molecule SMILES: CC12NC3C1OC23C#C
Rotational constants A, B, C (GHz): 2.59358, 1.56576, 1.43322
Dipole moment mu (Debye): 1.5618
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 992.6211
Zero-point vibrational energy (Hartree): 0.122245
Internal energy at 0 K (Hartree): -400.603004
Internal energy at 298.15 K (Hartree): -400.595142
Enthalpy at 298.15 K (Hartree): -400.594198
Free energy at 298.15 K (Hartree): -400.635109
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1584.616474741
Atomization energy at 298.15 K (kcal/mol): -1593.9042354501
Atomization enthalpy at 298.15 K (kcal/mol): -1602.794155453
Atomization free energy at 298.15 K (kcal/mol): -1475.256088748