Molecule SMILES: CC12NC1C1(OC21)C#C
Rotational constants A, B, C (GHz): 3.77809, 1.18117, 1.14948
Dipole moment mu (Debye): 3.5336
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1124.5037
Zero-point vibrational energy (Hartree): 0.121434
Internal energy at 0 K (Hartree): -400.612859
Internal energy at 298.15 K (Hartree): -400.604769
Enthalpy at 298.15 K (Hartree): -400.603825
Free energy at 298.15 K (Hartree): -400.645125
Heat capacity at 298.15 K (cal/mol K): 31.649
Atomization energy at 0 K (kcal/mol): -1590.800575936
Atomization energy at 298.15 K (kcal/mol): -1599.945264593
Atomization enthalpy at 298.15 K (kcal/mol): -1608.835184596
Atomization free energy at 298.15 K (kcal/mol): -1481.541218892