Molecule SMILES: C1C2CC3=NOC=C3N12
Rotational constants A, B, C (GHz): 3.99164, 1.61647, 1.25542
Dipole moment mu (Debye): 2.9483
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 946.0335
Zero-point vibrational energy (Hartree): 0.11564
Internal energy at 0 K (Hartree): -416.766485
Internal energy at 298.15 K (Hartree): -416.760369
Enthalpy at 298.15 K (Hartree): -416.759425
Free energy at 298.15 K (Hartree): -416.796866
Heat capacity at 298.15 K (cal/mol K): 24.899
Atomization energy at 0 K (kcal/mol): -1538.598102226
Atomization energy at 298.15 K (kcal/mol): -1548.0923133961
Atomization enthalpy at 298.15 K (kcal/mol): -1556.3892373941
Atomization free energy at 298.15 K (kcal/mol): -1434.5332646841