Molecule SMILES: CC1CNC=C(C)C1=O
Rotational constants A, B, C (GHz): 2.22263, 1.68426, 0.99666
Dipole moment mu (Debye): 4.6604
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1211.3141
Zero-point vibrational energy (Hartree): 0.171793
Internal energy at 0 K (Hartree): -403.200041
Internal energy at 298.15 K (Hartree): -403.190924
Enthalpy at 298.15 K (Hartree): -403.18998
Free energy at 298.15 K (Hartree): -403.233606
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1958.577325746
Atomization energy at 298.15 K (kcal/mol): -1970.6317736361
Atomization enthalpy at 298.15 K (kcal/mol): -1981.893677659
Atomization free energy at 298.15 K (kcal/mol): -1823.391179349