Molecule SMILES: CCC1CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.00789, 1.1785, 0.91817
Dipole moment mu (Debye): 0.8463
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1288.592
Zero-point vibrational energy (Hartree): 0.160647
Internal energy at 0 K (Hartree): -419.277633
Internal energy at 298.15 K (Hartree): -419.268832
Enthalpy at 298.15 K (Hartree): -419.267888
Free energy at 298.15 K (Hartree): -419.312179
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -1858.66283273
Atomization energy at 298.15 K (kcal/mol): -1870.026393211
Atomization enthalpy at 298.15 K (kcal/mol): -1880.6953012291
Atomization free energy at 298.15 K (kcal/mol): -1730.4696466291