Molecule SMILES: CCC(=N)OC(=O)CC
Rotational constants A, B, C (GHz): 3.23713, 0.87574, 0.72693
Dipole moment mu (Debye): 3.3951
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1619.1142
Zero-point vibrational energy (Hartree): 0.168192
Internal energy at 0 K (Hartree): -440.340526
Internal energy at 298.15 K (Hartree): -440.329905
Enthalpy at 298.15 K (Hartree): -440.328961
Free energy at 298.15 K (Hartree): -440.377939
Heat capacity at 298.15 K (cal/mol K): 36.572
Atomization energy at 0 K (kcal/mol): -1910.0570748481
Atomization energy at 298.15 K (kcal/mol): -1921.167121693
Atomization enthalpy at 298.15 K (kcal/mol): -1932.429025716
Atomization free energy at 298.15 K (kcal/mol): -1777.029559411