Molecule SMILES: CC12C3C1C1C3N2C1=O
Rotational constants A, B, C (GHz): 2.96911, 1.92883, 1.51939
Dipole moment mu (Debye): 3.811
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 891.6219
Zero-point vibrational energy (Hartree): 0.124705
Internal energy at 0 K (Hartree): -400.678091
Internal energy at 298.15 K (Hartree): -400.671294
Enthalpy at 298.15 K (Hartree): -400.67035
Free energy at 298.15 K (Hartree): -400.709143
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1631.7342430241
Atomization energy at 298.15 K (kcal/mol): -1641.6903008181
Atomization enthalpy at 298.15 K (kcal/mol): -1650.580220821
Atomization free energy at 298.15 K (kcal/mol): -1521.7130900541