Molecule SMILES: CC12C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 3.37672, 2.17501, 1.77046
Dipole moment mu (Debye): 2.9309
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 784.5822
Zero-point vibrational energy (Hartree): 0.119573
Internal energy at 0 K (Hartree): -362.615364
Internal energy at 298.15 K (Hartree): -362.608739
Enthalpy at 298.15 K (Hartree): -362.607795
Free energy at 298.15 K (Hartree): -362.646035
Heat capacity at 298.15 K (cal/mol K): 25.558
Atomization energy at 0 K (kcal/mol): -1496.220536929
Atomization energy at 298.15 K (kcal/mol): -1505.3953460181
Atomization enthalpy at 298.15 K (kcal/mol): -1513.692897525
Atomization free energy at 298.15 K (kcal/mol): -1395.087421435