Molecule SMILES: c1nc(=O)nc2n1CC2
Rotational constants A, B, C (GHz): 4.20649, 1.44806, 1.09686
Dipole moment mu (Debye): 8.5935
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1025.2877
Zero-point vibrational energy (Hartree): 0.10348
Internal energy at 0 K (Hartree): -432.900805
Internal energy at 298.15 K (Hartree): -432.893961
Enthalpy at 298.15 K (Hartree): -432.893017
Free energy at 298.15 K (Hartree): -432.932783
Heat capacity at 298.15 K (cal/mol K): 25.242
Atomization energy at 0 K (kcal/mol): -1474.280939762
Atomization energy at 298.15 K (kcal/mol): -1482.429144127
Atomization enthalpy at 298.15 K (kcal/mol): -1490.13307212
Atomization free energy at 298.15 K (kcal/mol): -1377.59560806