Molecule SMILES: CCC12CC1NC(=O)N2
Rotational constants A, B, C (GHz): 3.23098, 1.23146, 1.01582
Dipole moment mu (Debye): 4.047
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1213.4393
Zero-point vibrational energy (Hartree): 0.160666
Internal energy at 0 K (Hartree): -419.248375
Internal energy at 298.15 K (Hartree): -419.239928
Enthalpy at 298.15 K (Hartree): -419.238983
Free energy at 298.15 K (Hartree): -419.281357
Heat capacity at 298.15 K (cal/mol K): 32.772
Atomization energy at 0 K (kcal/mol): -1840.3031744081
Atomization energy at 298.15 K (kcal/mol): -1851.8888730751
Atomization enthalpy at 298.15 K (kcal/mol): -1862.5571535841
Atomization free energy at 298.15 K (kcal/mol): -1711.1285642311