Molecule SMILES: CCC(OC)C(=N)OC
Rotational constants A, B, C (GHz): 2.42425, 1.09487, 0.81841
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1492.5217
Zero-point vibrational energy (Hartree): 0.191338
Internal energy at 0 K (Hartree): -441.478608
Internal energy at 298.15 K (Hartree): -441.467449
Enthalpy at 298.15 K (Hartree): -441.466504
Free energy at 298.15 K (Hartree): -441.515802
Heat capacity at 298.15 K (cal/mol K): 38.856
Atomization energy at 0 K (kcal/mol): -1996.3621526721
Atomization energy at 298.15 K (kcal/mol): -2008.911705163
Atomization enthalpy at 298.15 K (kcal/mol): -2021.358973687
Atomization free energy at 298.15 K (kcal/mol): -1849.826250992