Molecule SMILES: NC1C2N=COC12C#C
Rotational constants A, B, C (GHz): 2.91235, 1.52846, 1.28599
Dipole moment mu (Debye): 1.1571
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 998.0768
Zero-point vibrational energy (Hartree): 0.112762
Internal energy at 0 K (Hartree): -416.75313
Internal energy at 298.15 K (Hartree): -416.74527
Enthalpy at 298.15 K (Hartree): -416.744326
Free energy at 298.15 K (Hartree): -416.785255
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1530.217719531
Atomization energy at 298.15 K (kcal/mol): -1538.617555005
Atomization enthalpy at 298.15 K (kcal/mol): -1546.914479003
Atomization free energy at 298.15 K (kcal/mol): -1427.247257685