Molecule SMILES: CC1CC(=O)N(C)C1=N
Rotational constants A, B, C (GHz): 2.4033, 1.58899, 1.00752
Dipole moment mu (Debye): 0.6064
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1186.3128
Zero-point vibrational energy (Hartree): 0.160115
Internal energy at 0 K (Hartree): -419.279823
Internal energy at 298.15 K (Hartree): -419.270795
Enthalpy at 298.15 K (Hartree): -419.269851
Free energy at 298.15 K (Hartree): -419.314053
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1860.0370774401
Atomization energy at 298.15 K (kcal/mol): -1871.2581933781
Atomization enthalpy at 298.15 K (kcal/mol): -1881.9271013961
Atomization free energy at 298.15 K (kcal/mol): -1731.6455984951