Molecule SMILES: O=CC12CC1NC(=O)N2
Rotational constants A, B, C (GHz): 2.95171, 1.44698, 1.0989
Dipole moment mu (Debye): 4.8759
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1060.8486
Zero-point vibrational energy (Hartree): 0.113066
Internal energy at 0 K (Hartree): -453.985686
Internal energy at 298.15 K (Hartree): -453.977941
Enthalpy at 298.15 K (Hartree): -453.976997
Free energy at 298.15 K (Hartree): -454.018038
Heat capacity at 298.15 K (cal/mol K): 29.22
Atomization energy at 0 K (kcal/mol): -1539.472849772
Atomization energy at 298.15 K (kcal/mol): -1547.944221272
Atomization enthalpy at 298.15 K (kcal/mol): -1556.24114527
Atomization free energy at 298.15 K (kcal/mol): -1436.388808797