Molecule SMILES: CC12OC=NC1C2C#N
Rotational constants A, B, C (GHz): 2.52877, 1.72085, 1.39508
Dipole moment mu (Debye): 4.7946
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 961.9473
Zero-point vibrational energy (Hartree): 0.113225
Internal energy at 0 K (Hartree): -416.82065
Internal energy at 298.15 K (Hartree): -416.813046
Enthalpy at 298.15 K (Hartree): -416.812101
Free energy at 298.15 K (Hartree): -416.852734
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1572.587127211
Atomization energy at 298.15 K (kcal/mol): -1581.147604989
Atomization enthalpy at 298.15 K (kcal/mol): -1589.443901478
Atomization free energy at 298.15 K (kcal/mol): -1469.590937496