Molecule SMILES: CC12C(OC1=N)C2C#C
Rotational constants A, B, C (GHz): 2.31891, 1.54235, 1.28835
Dipole moment mu (Debye): 2.3989
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1059.266
Zero-point vibrational energy (Hartree): 0.122199
Internal energy at 0 K (Hartree): -400.686144
Internal energy at 298.15 K (Hartree): -400.677631
Enthalpy at 298.15 K (Hartree): -400.676686
Free energy at 298.15 K (Hartree): -400.719185
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1636.7875730011
Atomization energy at 298.15 K (kcal/mol): -1645.666825351
Atomization enthalpy at 298.15 K (kcal/mol): -1654.556117845
Atomization free energy at 298.15 K (kcal/mol): -1528.014535432