Molecule SMILES: CC1C2CC1NC(=O)N2
Rotational constants A, B, C (GHz): 3.74067, 1.27956, 1.19571
Dipole moment mu (Debye): 4.238
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1100.2725
Zero-point vibrational energy (Hartree): 0.162024
Internal energy at 0 K (Hartree): -419.241977
Internal energy at 298.15 K (Hartree): -419.23414
Enthalpy at 298.15 K (Hartree): -419.233196
Free energy at 298.15 K (Hartree): -419.273852
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1836.2883718261
Atomization energy at 298.15 K (kcal/mol): -1848.2568509831
Atomization enthalpy at 298.15 K (kcal/mol): -1858.9257590011
Atomization free energy at 298.15 K (kcal/mol): -1706.419109186