Molecule SMILES: CC(=NO)C1COC=N1
Rotational constants A, B, C (GHz): 3.39968, 1.0969, 0.91812
Dipole moment mu (Debye): 1.0838
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1260.0188
Zero-point vibrational energy (Hartree): 0.13554
Internal energy at 0 K (Hartree): -455.117345
Internal energy at 298.15 K (Hartree): -455.10837
Enthalpy at 298.15 K (Hartree): -455.107425
Free energy at 298.15 K (Hartree): -455.152903
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1621.747437289
Atomization energy at 298.15 K (kcal/mol): -1631.224078207
Atomization enthalpy at 298.15 K (kcal/mol): -1640.706366706
Atomization free energy at 298.15 K (kcal/mol): -1507.304228396