Molecule SMILES: C[NH+]1CCC1(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.1163, 1.57035, 1.38214
Dipole moment mu (Debye): 9.4561
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1080.611
Zero-point vibrational energy (Hartree): 0.170782
Internal energy at 0 K (Hartree): -440.27075
Internal energy at 298.15 K (Hartree): -440.261412
Enthalpy at 298.15 K (Hartree): -440.260468
Free energy at 298.15 K (Hartree): -440.304955
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1866.2720068641
Atomization energy at 298.15 K (kcal/mol): -1878.1871477561
Atomization enthalpy at 298.15 K (kcal/mol): -1889.449051779
Atomization free energy at 298.15 K (kcal/mol): -1731.2314425551