Molecule SMILES: C1CNC=CC1=O
Rotational constants A, B, C (GHz): 5.08178, 2.56864, 1.78397
Dipole moment mu (Debye): 5.2635
Isotropic polarizability alpha (Bohr^3): 61.46
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 680.7687
Zero-point vibrational energy (Hartree): 0.116178
Internal energy at 0 K (Hartree): -324.614891
Internal energy at 298.15 K (Hartree): -324.608887
Enthalpy at 298.15 K (Hartree): -324.607943
Free energy at 298.15 K (Hartree): -324.644572
Heat capacity at 298.15 K (cal/mol K): 22.885
Atomization energy at 0 K (kcal/mol): -1399.77177612
Atomization energy at 298.15 K (kcal/mol): -1408.447088045
Atomization enthalpy at 298.15 K (kcal/mol): -1416.152271056
Atomization free energy at 298.15 K (kcal/mol): -1307.144545121