Molecule SMILES: [O-]C(=O)CC1CC[NH2+]C1
Rotational constants A, B, C (GHz): 2.925, 1.19256, 1.10131
Dipole moment mu (Debye): 6.6033
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1190.201
Zero-point vibrational energy (Hartree): 0.173636
Internal energy at 0 K (Hartree): -440.33025
Internal energy at 298.15 K (Hartree): -440.321944
Enthalpy at 298.15 K (Hartree): -440.321
Free energy at 298.15 K (Hartree): -440.364058
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1903.6087923641
Atomization energy at 298.15 K (kcal/mol): -1916.171522544
Atomization enthalpy at 298.15 K (kcal/mol): -1927.433426567
Atomization free energy at 298.15 K (kcal/mol): -1768.319106982