Molecule SMILES: CC1C2N=CNC(=O)C12
Rotational constants A, B, C (GHz): 2.36836, 1.78362, 1.4002
Dipole moment mu (Debye): 1.5788
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 981.5531
Zero-point vibrational energy (Hartree): 0.138445
Internal energy at 0 K (Hartree): -418.050459
Internal energy at 298.15 K (Hartree): -418.042815
Enthalpy at 298.15 K (Hartree): -418.041871
Free energy at 298.15 K (Hartree): -418.082559
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1716.451723078
Atomization energy at 298.15 K (kcal/mol): -1726.7642059841
Atomization enthalpy at 298.15 K (kcal/mol): -1736.247121992
Atomization free energy at 298.15 K (kcal/mol): -1600.094611735