Molecule SMILES: CCc1cncn1C=O
Rotational constants A, B, C (GHz): 2.07101, 1.64119, 0.97951
Dipole moment mu (Debye): 3.6023
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1191.8447
Zero-point vibrational energy (Hartree): 0.137079
Internal energy at 0 K (Hartree): -418.068774
Internal energy at 298.15 K (Hartree): -418.060444
Enthalpy at 298.15 K (Hartree): -418.0595
Free energy at 298.15 K (Hartree): -418.102055
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1727.9445504131
Atomization energy at 298.15 K (kcal/mol): -1737.8265621451
Atomization enthalpy at 298.15 K (kcal/mol): -1747.3094781531
Atomization free energy at 298.15 K (kcal/mol): -1612.328527199