Molecule SMILES: [O-]C(=O)CC[NH+]1CCC1
Rotational constants A, B, C (GHz): 3.97139, 0.87552, 0.82967
Dipole moment mu (Debye): 6.4016
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1441.2044
Zero-point vibrational energy (Hartree): 0.17181
Internal energy at 0 K (Hartree): -440.303699
Internal energy at 298.15 K (Hartree): -440.294945
Enthalpy at 298.15 K (Hartree): -440.294
Free energy at 298.15 K (Hartree): -440.338
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1886.947800905
Atomization energy at 298.15 K (kcal/mol): -1899.229407053
Atomization enthalpy at 298.15 K (kcal/mol): -1910.490683567
Atomization free energy at 298.15 K (kcal/mol): -1751.96747746