Molecule SMILES: NC1C(O)CCOC1=O
Rotational constants A, B, C (GHz): 2.02015, 1.87048, 1.21831
Dipole moment mu (Debye): 4.8635
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1058.2922
Zero-point vibrational energy (Hartree): 0.148989
Internal energy at 0 K (Hartree): -476.251583
Internal energy at 298.15 K (Hartree): -476.242892
Enthalpy at 298.15 K (Hartree): -476.241948
Free energy at 298.15 K (Hartree): -476.285062
Heat capacity at 298.15 K (cal/mol K): 32.513
Atomization energy at 0 K (kcal/mol): -1717.911309012
Atomization energy at 298.15 K (kcal/mol): -1728.45471523
Atomization enthalpy at 298.15 K (kcal/mol): -1738.530627243
Atomization free energy at 298.15 K (kcal/mol): -1595.530111269