Molecule SMILES: CC(=O)N1C=CCC1=N
Rotational constants A, B, C (GHz): 2.76033, 1.5479, 1.00414
Dipole moment mu (Debye): 4.9672
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1149.3023
Zero-point vibrational energy (Hartree): 0.136004
Internal energy at 0 K (Hartree): -418.052945
Internal energy at 298.15 K (Hartree): -418.044573
Enthalpy at 298.15 K (Hartree): -418.043628
Free energy at 298.15 K (Hartree): -418.08645
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1718.0117104521
Atomization energy at 298.15 K (kcal/mol): -1727.867366806
Atomization enthalpy at 298.15 K (kcal/mol): -1737.349655305
Atomization free energy at 298.15 K (kcal/mol): -1602.5362492541