Molecule SMILES: CC1CNC=CC(=O)C1
Rotational constants A, B, C (GHz): 2.22642, 1.53312, 1.00031
Dipole moment mu (Debye): 2.7282
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1214.1289
Zero-point vibrational energy (Hartree): 0.172093
Internal energy at 0 K (Hartree): -403.165035
Internal energy at 298.15 K (Hartree): -403.156327
Enthalpy at 298.15 K (Hartree): -403.155382
Free energy at 298.15 K (Hartree): -403.198436
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1936.610745692
Atomization energy at 298.15 K (kcal/mol): -1948.921844763
Atomization enthalpy at 298.15 K (kcal/mol): -1960.183121277
Atomization free energy at 298.15 K (kcal/mol): -1801.3216878191