Molecule SMILES: O=C1NCC2COCC12
Rotational constants A, B, C (GHz): 2.66867, 1.69474, 1.18007
Dipole moment mu (Debye): 3.8268
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1037.0733
Zero-point vibrational energy (Hartree): 0.151588
Internal energy at 0 K (Hartree): -439.136183
Internal energy at 298.15 K (Hartree): -439.128811
Enthalpy at 298.15 K (Hartree): -439.127867
Free energy at 298.15 K (Hartree): -439.168503
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1782.1726231751
Atomization energy at 298.15 K (kcal/mol): -1793.5443412731
Atomization enthalpy at 298.15 K (kcal/mol): -1803.620253286
Atomization free energy at 298.15 K (kcal/mol): -1659.320166173