Molecule SMILES: CC1C2CNC(=O)N12
Rotational constants A, B, C (GHz): 2.97888, 2.31677, 1.81639
Dipole moment mu (Debye): 4.7874
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 790.2123
Zero-point vibrational energy (Hartree): 0.132309
Internal energy at 0 K (Hartree): -379.942109
Internal energy at 298.15 K (Hartree): -379.934941
Enthalpy at 298.15 K (Hartree): -379.933996
Free energy at 298.15 K (Hartree): -379.973438
Heat capacity at 298.15 K (cal/mol K): 26.87
Atomization energy at 0 K (kcal/mol): -1552.3091738761
Atomization energy at 298.15 K (kcal/mol): -1562.031170813
Atomization enthalpy at 298.15 K (kcal/mol): -1570.921090816
Atomization free energy at 298.15 K (kcal/mol): -1444.595371499