Molecule SMILES: CC1C2NC2C(=O)N1C
Rotational constants A, B, C (GHz): 2.21208, 1.94241, 1.16437
Dipole moment mu (Debye): 4.1003
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1078.1982
Zero-point vibrational energy (Hartree): 0.160568
Internal energy at 0 K (Hartree): -419.226786
Internal energy at 298.15 K (Hartree): -419.218306
Enthalpy at 298.15 K (Hartree): -419.217362
Free energy at 298.15 K (Hartree): -419.25966
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1826.755882607
Atomization energy at 298.15 K (kcal/mol): -1838.320873477
Atomization enthalpy at 298.15 K (kcal/mol): -1848.989781495
Atomization free energy at 298.15 K (kcal/mol): -1697.513501458