Molecule SMILES: CC1CC1C(=O)NC=N
Rotational constants A, B, C (GHz): 3.18403, 0.97021, 0.92119
Dipole moment mu (Debye): 4.9346
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1372.3133
Zero-point vibrational energy (Hartree): 0.158729
Internal energy at 0 K (Hartree): -419.221838
Internal energy at 298.15 K (Hartree): -419.212184
Enthalpy at 298.15 K (Hartree): -419.21124
Free energy at 298.15 K (Hartree): -419.258053
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -1823.6509680751
Atomization energy at 298.15 K (kcal/mol): -1834.479263379
Atomization enthalpy at 298.15 K (kcal/mol): -1845.148171397
Atomization free energy at 298.15 K (kcal/mol): -1696.5050944951