Molecule SMILES: CC12CC1NC(=O)N2
Rotational constants A, B, C (GHz): 4.24074, 1.796, 1.4955
Dipole moment mu (Debye): 4.0064
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 862.0659
Zero-point vibrational energy (Hartree): 0.132075
Internal energy at 0 K (Hartree): -379.960231
Internal energy at 298.15 K (Hartree): -379.953104
Enthalpy at 298.15 K (Hartree): -379.95216
Free energy at 298.15 K (Hartree): -379.991123
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1563.6808919741
Atomization energy at 298.15 K (kcal/mol): -1573.4286167801
Atomization enthalpy at 298.15 K (kcal/mol): -1582.319164292
Atomization free energy at 298.15 K (kcal/mol): -1455.6928681641