Molecule SMILES: CC1=NC=CC(=O)C=N1
Rotational constants A, B, C (GHz): 3.28382, 1.37735, 1.04435
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1114.7369
Zero-point vibrational energy (Hartree): 0.112654
Internal energy at 0 K (Hartree): -416.838801
Internal energy at 298.15 K (Hartree): -416.830949
Enthalpy at 298.15 K (Hartree): -416.830005
Free energy at 298.15 K (Hartree): -416.871435
Heat capacity at 298.15 K (cal/mol K): 28.798
Atomization energy at 0 K (kcal/mol): -1583.97704307
Atomization energy at 298.15 K (kcal/mol): -1592.381898616
Atomization enthalpy at 298.15 K (kcal/mol): -1600.678822614
Atomization free energy at 298.15 K (kcal/mol): -1481.3259833051