Molecule SMILES: [NH3+]CC1OC(=O)[C-]1C#N
Rotational constants A, B, C (GHz): 2.08572, 1.22913, 0.83346
Dipole moment mu (Debye): 4.6658
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1323.1991
Zero-point vibrational energy (Hartree): 0.11201
Internal energy at 0 K (Hartree): -453.955469
Internal energy at 298.15 K (Hartree): -453.946095
Enthalpy at 298.15 K (Hartree): -453.945151
Free energy at 298.15 K (Hartree): -453.99059
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1520.5114103191
Atomization energy at 298.15 K (kcal/mol): -1527.9605696581
Atomization enthalpy at 298.15 K (kcal/mol): -1536.2574936561
Atomization free energy at 298.15 K (kcal/mol): -1419.164941765