Molecule SMILES: CC12C3C1N1C3C(=O)C21
Rotational constants A, B, C (GHz): 3.08747, 1.77417, 1.4502
Dipole moment mu (Debye): 3.4247
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 921.3568
Zero-point vibrational energy (Hartree): 0.124753
Internal energy at 0 K (Hartree): -400.668396
Internal energy at 298.15 K (Hartree): -400.661576
Enthalpy at 298.15 K (Hartree): -400.660632
Free energy at 298.15 K (Hartree): -400.699482
Heat capacity at 298.15 K (cal/mol K): 27.192
Atomization energy at 0 K (kcal/mol): -1625.650543269
Atomization energy at 298.15 K (kcal/mol): -1635.5921683561
Atomization enthalpy at 298.15 K (kcal/mol): -1644.482088359
Atomization free energy at 298.15 K (kcal/mol): -1515.650725605