Molecule SMILES: CC12NC3C1NC23CO
Rotational constants A, B, C (GHz): 2.73257, 1.35493, 1.30425
Dipole moment mu (Debye): 0.8255
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1090.8526
Zero-point vibrational energy (Hartree): 0.159229
Internal energy at 0 K (Hartree): -419.089943
Internal energy at 298.15 K (Hartree): -419.081456
Enthalpy at 298.15 K (Hartree): -419.080512
Free energy at 298.15 K (Hartree): -419.123044
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1740.88566852
Atomization energy at 298.15 K (kcal/mol): -1752.446266827
Atomization enthalpy at 298.15 K (kcal/mol): -1763.115174845
Atomization free energy at 298.15 K (kcal/mol): -1611.785731914