Molecule SMILES: CC(O)C1COC(=N)O1
Rotational constants A, B, C (GHz): 3.17199, 1.15468, 1.03209
Dipole moment mu (Debye): 3.3678
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1214.9918
Zero-point vibrational energy (Hartree): 0.147753
Internal energy at 0 K (Hartree): -476.246298
Internal energy at 298.15 K (Hartree): -476.237538
Enthalpy at 298.15 K (Hartree): -476.236594
Free energy at 298.15 K (Hartree): -476.280323
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1714.5949239471
Atomization energy at 298.15 K (kcal/mol): -1725.095032044
Atomization enthalpy at 298.15 K (kcal/mol): -1735.1709440571
Atomization free energy at 298.15 K (kcal/mol): -1592.556346118