Molecule SMILES: CCc1nc(=O)nco1
Rotational constants A, B, C (GHz): 3.02955, 1.34548, 0.94245
Dipole moment mu (Debye): 5.8094
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1189.4061
Zero-point vibrational energy (Hartree): 0.11267
Internal energy at 0 K (Hartree): -454.003271
Internal energy at 298.15 K (Hartree): -453.995181
Enthalpy at 298.15 K (Hartree): -453.994237
Free energy at 298.15 K (Hartree): -454.037218
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1550.507595537
Atomization energy at 298.15 K (kcal/mol): -1558.762476432
Atomization enthalpy at 298.15 K (kcal/mol): -1567.05940043
Atomization free energy at 298.15 K (kcal/mol): -1448.424431417