Molecule SMILES: NC(=O)C12C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.96073, 1.41001, 1.22056
Dipole moment mu (Debye): 3.5653
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1011.9665
Zero-point vibrational energy (Hartree): 0.124076
Internal energy at 0 K (Hartree): -400.67102
Internal energy at 298.15 K (Hartree): -400.663477
Enthalpy at 298.15 K (Hartree): -400.662533
Free energy at 298.15 K (Hartree): -400.703287
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1627.297126885
Atomization energy at 298.15 K (kcal/mol): -1636.785062965
Atomization enthalpy at 298.15 K (kcal/mol): -1645.674982968
Atomization free energy at 298.15 K (kcal/mol): -1518.03839735