Molecule SMILES: COCC1COC(=N)O1
Rotational constants A, B, C (GHz): 4.60842, 0.89253, 0.82551
Dipole moment mu (Debye): 4.0479
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1410.1583
Zero-point vibrational energy (Hartree): 0.147674
Internal energy at 0 K (Hartree): -476.226893
Internal energy at 298.15 K (Hartree): -476.217964
Enthalpy at 298.15 K (Hartree): -476.21702
Free energy at 298.15 K (Hartree): -476.261784
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1702.4181118021
Atomization energy at 298.15 K (kcal/mol): -1712.812170878
Atomization enthalpy at 298.15 K (kcal/mol): -1722.888082891
Atomization free energy at 298.15 K (kcal/mol): -1580.922956767