Molecule SMILES: CC12C3C1N1C3C21C=O
Rotational constants A, B, C (GHz): 3.1217, 1.5769, 1.22989
Dipole moment mu (Debye): 4.5565
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1013.9169
Zero-point vibrational energy (Hartree): 0.12229
Internal energy at 0 K (Hartree): -400.634105
Internal energy at 298.15 K (Hartree): -400.626354
Enthalpy at 298.15 K (Hartree): -400.62541
Free energy at 298.15 K (Hartree): -400.666507
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1604.13263215
Atomization energy at 298.15 K (kcal/mol): -1613.4900463581
Atomization enthalpy at 298.15 K (kcal/mol): -1622.379966361
Atomization free energy at 298.15 K (kcal/mol): -1494.9586163301