Molecule SMILES: OC1CC11CNC(=O)C1
Rotational constants A, B, C (GHz): 3.52673, 1.09981, 1.01282
Dipole moment mu (Debye): 4.6169
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1209.1591
Zero-point vibrational energy (Hartree): 0.148442
Internal energy at 0 K (Hartree): -439.112293
Internal energy at 298.15 K (Hartree): -439.103942
Enthalpy at 298.15 K (Hartree): -439.102998
Free energy at 298.15 K (Hartree): -439.145445
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1767.1814331651
Atomization energy at 298.15 K (kcal/mol): -1777.9388199521
Atomization enthalpy at 298.15 K (kcal/mol): -1788.014731965
Atomization free energy at 298.15 K (kcal/mol): -1644.8510636511