Molecule SMILES: CC1CCC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.86091, 1.34773, 0.95242
Dipole moment mu (Debye): 1.5486
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1223.4378
Zero-point vibrational energy (Hartree): 0.161454
Internal energy at 0 K (Hartree): -419.278819
Internal energy at 298.15 K (Hartree): -419.270403
Enthalpy at 298.15 K (Hartree): -419.269459
Free energy at 298.15 K (Hartree): -419.311991
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1859.4070584041
Atomization energy at 298.15 K (kcal/mol): -1871.01220985
Atomization enthalpy at 298.15 K (kcal/mol): -1881.681117868
Atomization free energy at 298.15 K (kcal/mol): -1730.351674937