Molecule SMILES: C1C=CCOCC(=O)N1
Rotational constants A, B, C (GHz): 2.41263, 1.59245, 1.09924
Dipole moment mu (Debye): 4.3522
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1108.1845
Zero-point vibrational energy (Hartree): 0.149605
Internal energy at 0 K (Hartree): -439.095995
Internal energy at 298.15 K (Hartree): -439.08795
Enthalpy at 298.15 K (Hartree): -439.087006
Free energy at 298.15 K (Hartree): -439.128784
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1756.9542914831
Atomization energy at 298.15 K (kcal/mol): -1767.903696024
Atomization enthalpy at 298.15 K (kcal/mol): -1777.979608037
Atomization free energy at 298.15 K (kcal/mol): -1634.396136202