Molecule SMILES: [O-]C(=O)CCCC1C[NH2+]1
Rotational constants A, B, C (GHz): 2.95959, 1.00493, 0.82538
Dipole moment mu (Debye): 6.9967
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1408.673
Zero-point vibrational energy (Hartree): 0.171221
Internal energy at 0 K (Hartree): -440.29781
Internal energy at 298.15 K (Hartree): -440.288654
Enthalpy at 298.15 K (Hartree): -440.287709
Free energy at 298.15 K (Hartree): -440.332847
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1883.2524004041
Atomization energy at 298.15 K (kcal/mol): -1895.2817479341
Atomization enthalpy at 298.15 K (kcal/mol): -1906.543024448
Atomization free energy at 298.15 K (kcal/mol): -1748.7339235831