Molecule SMILES: CCC12NC1CNC2=O
Rotational constants A, B, C (GHz): 2.65915, 1.56919, 1.13122
Dipole moment mu (Debye): 3.8809
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1117.433
Zero-point vibrational energy (Hartree): 0.160986
Internal energy at 0 K (Hartree): -419.232347
Internal energy at 298.15 K (Hartree): -419.22388
Enthalpy at 298.15 K (Hartree): -419.222936
Free energy at 298.15 K (Hartree): -419.265323
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1830.245460156
Atomization energy at 298.15 K (kcal/mol): -1841.8186086431
Atomization enthalpy at 298.15 K (kcal/mol): -1852.487516661
Atomization free energy at 298.15 K (kcal/mol): -1701.0670849251