Molecule SMILES: CN1C(=O)CCOC1=O
Rotational constants A, B, C (GHz): 2.25631, 1.93891, 1.08813
Dipole moment mu (Debye): 2.6141
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1056.5863
Zero-point vibrational energy (Hartree): 0.125462
Internal energy at 0 K (Hartree): -475.108913
Internal energy at 298.15 K (Hartree): -475.100766
Enthalpy at 298.15 K (Hartree): -475.099821
Free energy at 298.15 K (Hartree): -475.142126
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1628.727219896
Atomization energy at 298.15 K (kcal/mol): -1637.834885522
Atomization enthalpy at 298.15 K (kcal/mol): -1646.724178016
Atomization free energy at 298.15 K (kcal/mol): -1519.5500665311