Molecule SMILES: NC(=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 4.03011, 1.68669, 1.46879
Dipole moment mu (Debye): 3.4559
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 896.4065
Zero-point vibrational energy (Hartree): 0.143159
Internal energy at 0 K (Hartree): -363.847903
Internal energy at 298.15 K (Hartree): -363.840231
Enthalpy at 298.15 K (Hartree): -363.839287
Free energy at 298.15 K (Hartree): -363.88143
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1641.798232366
Atomization energy at 298.15 K (kcal/mol): -1652.09314502
Atomization enthalpy at 298.15 K (kcal/mol): -1661.576688537
Atomization free energy at 298.15 K (kcal/mol): -1529.086320804