Molecule SMILES: c1nc2n(n1)CCC2=O
Rotational constants A, B, C (GHz): 3.26679, 1.74126, 1.15211
Dipole moment mu (Debye): 4.1198
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 975.3165
Zero-point vibrational energy (Hartree): 0.104798
Internal energy at 0 K (Hartree): -432.915365
Internal energy at 298.15 K (Hartree): -432.908841
Enthalpy at 298.15 K (Hartree): -432.907897
Free energy at 298.15 K (Hartree): -432.946759
Heat capacity at 298.15 K (cal/mol K): 24.262
Atomization energy at 0 K (kcal/mol): -1483.417470802
Atomization energy at 298.15 K (kcal/mol): -1491.766478047
Atomization enthalpy at 298.15 K (kcal/mol): -1499.47040604
Atomization free energy at 298.15 K (kcal/mol): -1386.365673844