Molecule SMILES: CC12NC1C(C#C)C2O
Rotational constants A, B, C (GHz): 3.24704, 1.28843, 1.1113
Dipole moment mu (Debye): 2.9776
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1141.6242
Zero-point vibrational energy (Hartree): 0.146203
Internal energy at 0 K (Hartree): -401.871991
Internal energy at 298.15 K (Hartree): -401.863131
Enthalpy at 298.15 K (Hartree): -401.862187
Free energy at 298.15 K (Hartree): -401.905184
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1753.06561821
Atomization energy at 298.15 K (kcal/mol): -1763.5042304251
Atomization enthalpy at 298.15 K (kcal/mol): -1773.580142438
Atomization free energy at 298.15 K (kcal/mol): -1631.0170002371