Molecule SMILES: O=CC12NC1CC2C#N
Rotational constants A, B, C (GHz): 2.2402, 1.54066, 1.13738
Dipole moment mu (Debye): 5.9104
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1080.1297
Zero-point vibrational energy (Hartree): 0.112498
Internal energy at 0 K (Hartree): -416.783457
Internal energy at 298.15 K (Hartree): -416.775565
Enthalpy at 298.15 K (Hartree): -416.774621
Free energy at 298.15 K (Hartree): -416.816314
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1549.248184974
Atomization energy at 298.15 K (kcal/mol): -1557.62794016
Atomization enthalpy at 298.15 K (kcal/mol): -1565.924864158
Atomization free energy at 298.15 K (kcal/mol): -1446.737059716