Molecule SMILES: CC1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 3.02723, 2.25065, 1.56672
Dipole moment mu (Debye): 3.6313
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 847.199
Zero-point vibrational energy (Hartree): 0.143279
Internal energy at 0 K (Hartree): -363.873996
Internal energy at 298.15 K (Hartree): -363.866763
Enthalpy at 298.15 K (Hartree): -363.865819
Free energy at 298.15 K (Hartree): -363.905434
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1658.171824703
Atomization energy at 298.15 K (kcal/mol): -1668.742213808
Atomization enthalpy at 298.15 K (kcal/mol): -1678.225757325
Atomization free energy at 298.15 K (kcal/mol): -1544.1490468401