Molecule SMILES: CC12CC(C1)NC(=O)N2
Rotational constants A, B, C (GHz): 2.85609, 1.61248, 1.2376
Dipole moment mu (Debye): 4.2771
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1047.5804
Zero-point vibrational energy (Hartree): 0.161528
Internal energy at 0 K (Hartree): -419.248984
Internal energy at 298.15 K (Hartree): -419.241151
Enthalpy at 298.15 K (Hartree): -419.240207
Free energy at 298.15 K (Hartree): -419.280695
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1840.6853273891
Atomization energy at 298.15 K (kcal/mol): -1852.6563165821
Atomization enthalpy at 298.15 K (kcal/mol): -1863.3252246
Atomization free energy at 298.15 K (kcal/mol): -1710.713153273