Molecule SMILES: CC1C2N=CN(C=O)C12
Rotational constants A, B, C (GHz): 3.0799, 1.33603, 1.19362
Dipole moment mu (Debye): 3.4887
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1084.4685
Zero-point vibrational energy (Hartree): 0.137026
Internal energy at 0 K (Hartree): -418.028732
Internal energy at 298.15 K (Hartree): -418.020817
Enthalpy at 298.15 K (Hartree): -418.019873
Free energy at 298.15 K (Hartree): -418.061435
Heat capacity at 298.15 K (cal/mol K): 29.448
Atomization energy at 0 K (kcal/mol): -1702.817835035
Atomization energy at 298.15 K (kcal/mol): -1712.9602630021
Atomization enthalpy at 298.15 K (kcal/mol): -1722.44317901
Atomization free energy at 298.15 K (kcal/mol): -1586.839111619