Molecule SMILES: c1c2n(nn1)CCCO2
Rotational constants A, B, C (GHz): 3.60832, 1.64003, 1.17206
Dipole moment mu (Debye): 5.7901
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 997.2059
Zero-point vibrational energy (Hartree): 0.128369
Internal energy at 0 K (Hartree): -434.069364
Internal energy at 298.15 K (Hartree): -434.062692
Enthalpy at 298.15 K (Hartree): -434.061748
Free energy at 298.15 K (Hartree): -434.100594
Heat capacity at 298.15 K (cal/mol K): 25.883
Atomization energy at 0 K (kcal/mol): -1579.7106093791
Atomization energy at 298.15 K (kcal/mol): -1589.7438507801
Atomization enthalpy at 298.15 K (kcal/mol): -1598.6337707831
Atomization free energy at 298.15 K (kcal/mol): -1469.1849391731