Molecule SMILES: CC1CC2NC2C(=O)N1
Rotational constants A, B, C (GHz): 2.38448, 1.62262, 1.05294
Dipole moment mu (Debye): 4.2192
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1152.3135
Zero-point vibrational energy (Hartree): 0.161793
Internal energy at 0 K (Hartree): -419.228489
Internal energy at 298.15 K (Hartree): -419.220369
Enthalpy at 298.15 K (Hartree): -419.219425
Free energy at 298.15 K (Hartree): -419.261217
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1827.8245304341
Atomization energy at 298.15 K (kcal/mol): -1839.6154245441
Atomization enthalpy at 298.15 K (kcal/mol): -1850.284332562
Atomization free energy at 298.15 K (kcal/mol): -1698.490532971