Molecule SMILES: C1C(CN1C=O)CCO
Rotational constants A, B, C (GHz): 5.62919, 0.62068, 0.60269
Dipole moment mu (Debye): 5.1433
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1832.8285
Zero-point vibrational energy (Hartree): 0.170226
Internal energy at 0 K (Hartree): -440.287137
Internal energy at 298.15 K (Hartree): -440.277195
Enthalpy at 298.15 K (Hartree): -440.276251
Free energy at 298.15 K (Hartree): -440.324144
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1876.554996847
Atomization energy at 298.15 K (kcal/mol): -1888.091122303
Atomization enthalpy at 298.15 K (kcal/mol): -1899.353026326
Atomization free energy at 298.15 K (kcal/mol): -1743.272712756