Molecule SMILES: c1nc2n(n1)CCCO2
Rotational constants A, B, C (GHz): 3.57563, 1.69311, 1.19565
Dipole moment mu (Debye): 4.7152
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 984.2814
Zero-point vibrational energy (Hartree): 0.129319
Internal energy at 0 K (Hartree): -434.101448
Internal energy at 298.15 K (Hartree): -434.094859
Enthalpy at 298.15 K (Hartree): -434.093915
Free energy at 298.15 K (Hartree): -434.132598
Heat capacity at 298.15 K (cal/mol K): 25.441
Atomization energy at 0 K (kcal/mol): -1599.843608135
Atomization energy at 298.15 K (kcal/mol): -1609.928932783
Atomization enthalpy at 298.15 K (kcal/mol): -1618.818852786
Atomization free energy at 298.15 K (kcal/mol): -1489.267737209