Molecule SMILES: C1CC12CNC(=O)C2=O
Rotational constants A, B, C (GHz): 3.00705, 1.51436, 1.10066
Dipole moment mu (Debye): 6.0657
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1069.6287
Zero-point vibrational energy (Hartree): 0.125448
Internal energy at 0 K (Hartree): -437.929292
Internal energy at 298.15 K (Hartree): -437.921478
Enthalpy at 298.15 K (Hartree): -437.920534
Free energy at 298.15 K (Hartree): -437.962026
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1652.68927857
Atomization energy at 298.15 K (kcal/mol): -1662.006532202
Atomization enthalpy at 298.15 K (kcal/mol): -1670.896452205
Atomization free energy at 298.15 K (kcal/mol): -1543.467572066