Molecule SMILES: c1c2n(cn1)CCCO2
Rotational constants A, B, C (GHz): 3.57678, 1.6089, 1.15274
Dipole moment mu (Debye): 5.2789
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1025.046
Zero-point vibrational energy (Hartree): 0.140395
Internal energy at 0 K (Hartree): -418.045893
Internal energy at 298.15 K (Hartree): -418.039051
Enthalpy at 298.15 K (Hartree): -418.038107
Free energy at 298.15 K (Hartree): -418.077234
Heat capacity at 298.15 K (cal/mol K): 26.897
Atomization energy at 0 K (kcal/mol): -1713.586516984
Atomization energy at 298.15 K (kcal/mol): -1724.402262108
Atomization enthalpy at 298.15 K (kcal/mol): -1733.885178116
Atomization free energy at 298.15 K (kcal/mol): -1596.7531263101