Molecule SMILES: CC12C3C1N1C3C2C1=O
Rotational constants A, B, C (GHz): 3.09295, 1.82036, 1.4849
Dipole moment mu (Debye): 4.066
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 906.8884
Zero-point vibrational energy (Hartree): 0.124807
Internal energy at 0 K (Hartree): -400.675488
Internal energy at 298.15 K (Hartree): -400.668694
Enthalpy at 298.15 K (Hartree): -400.667749
Free energy at 298.15 K (Hartree): -400.706555
Heat capacity at 298.15 K (cal/mol K): 27.118
Atomization energy at 0 K (kcal/mol): -1630.100837097
Atomization energy at 298.15 K (kcal/mol): -1640.0587774181
Atomization enthalpy at 298.15 K (kcal/mol): -1648.948069912
Atomization free energy at 298.15 K (kcal/mol): -1520.089096762