Molecule SMILES: CC1COC=NCC1O
Rotational constants A, B, C (GHz): 2.38379, 1.5854, 1.15234
Dipole moment mu (Debye): 1.4472
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1121.3393
Zero-point vibrational energy (Hartree): 0.171829
Internal energy at 0 K (Hartree): -440.288626
Internal energy at 298.15 K (Hartree): -440.279706
Enthalpy at 298.15 K (Hartree): -440.278761
Free energy at 298.15 K (Hartree): -440.322061
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1877.4893577481
Atomization energy at 298.15 K (kcal/mol): -1889.666797402
Atomization enthalpy at 298.15 K (kcal/mol): -1900.928073916
Atomization free energy at 298.15 K (kcal/mol): -1741.965611509