Molecule SMILES: CC1NC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.26545, 1.74807, 1.1727
Dipole moment mu (Debye): 4.2891
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1079.0631
Zero-point vibrational energy (Hartree): 0.149016
Internal energy at 0 K (Hartree): -439.125073
Internal energy at 298.15 K (Hartree): -439.116714
Enthalpy at 298.15 K (Hartree): -439.11577
Free energy at 298.15 K (Hartree): -439.158671
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1775.200998185
Atomization energy at 298.15 K (kcal/mol): -1785.9533649
Atomization enthalpy at 298.15 K (kcal/mol): -1796.029276913
Atomization free energy at 298.15 K (kcal/mol): -1653.150497685