Molecule SMILES: NC1(CO)CCOC1=O
Rotational constants A, B, C (GHz): 2.58973, 1.51097, 1.20563
Dipole moment mu (Debye): 3.5745
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1069.4027
Zero-point vibrational energy (Hartree): 0.149192
Internal energy at 0 K (Hartree): -476.259372
Internal energy at 298.15 K (Hartree): -476.250893
Enthalpy at 298.15 K (Hartree): -476.249949
Free energy at 298.15 K (Hartree): -476.292254
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1722.798976613
Atomization energy at 298.15 K (kcal/mol): -1733.475414739
Atomization enthalpy at 298.15 K (kcal/mol): -1743.551326752
Atomization free energy at 298.15 K (kcal/mol): -1600.0431559971