Molecule SMILES: CC(=O)C12CN1C=NC2
Rotational constants A, B, C (GHz): 3.21684, 1.45007, 1.15716
Dipole moment mu (Debye): 3.1615
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1065.7285
Zero-point vibrational energy (Hartree): 0.13595
Internal energy at 0 K (Hartree): -418.00909
Internal energy at 298.15 K (Hartree): -418.001047
Enthalpy at 298.15 K (Hartree): -418.000103
Free energy at 298.15 K (Hartree): -418.042038
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1690.4923032571
Atomization energy at 298.15 K (kcal/mol): -1700.5544100721
Atomization enthalpy at 298.15 K (kcal/mol): -1710.03732608
Atomization free energy at 298.15 K (kcal/mol): -1574.667319546