Molecule SMILES: CCC(=NCCO)OC
Rotational constants A, B, C (GHz): 2.23759, 0.92189, 0.71277
Dipole moment mu (Debye): 3.1297
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1664.2993
Zero-point vibrational energy (Hartree): 0.191778
Internal energy at 0 K (Hartree): -441.477882
Internal energy at 298.15 K (Hartree): -441.466649
Enthalpy at 298.15 K (Hartree): -441.465705
Free energy at 298.15 K (Hartree): -441.515924
Heat capacity at 298.15 K (cal/mol K): 38.705
Atomization energy at 0 K (kcal/mol): -1995.9065811381
Atomization energy at 298.15 K (kcal/mol): -2008.409697963
Atomization enthalpy at 298.15 K (kcal/mol): -2020.857593996
Atomization free energy at 298.15 K (kcal/mol): -1849.90280709