Molecule SMILES: CCC1=CC=NC(=N)O1
Rotational constants A, B, C (GHz): 2.94305, 1.33139, 0.9714
Dipole moment mu (Debye): 4.4218
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1214.2561
Zero-point vibrational energy (Hartree): 0.136869
Internal energy at 0 K (Hartree): -418.047683
Internal energy at 298.15 K (Hartree): -418.039404
Enthalpy at 298.15 K (Hartree): -418.03846
Free energy at 298.15 K (Hartree): -418.08145
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1714.7097580941
Atomization energy at 298.15 K (kcal/mol): -1724.6237727851
Atomization enthalpy at 298.15 K (kcal/mol): -1734.106688793
Atomization free energy at 298.15 K (kcal/mol): -1599.3987042541