Molecule SMILES: CC1OC(C)=NCC1O
Rotational constants A, B, C (GHz): 2.37991, 1.51326, 1.12839
Dipole moment mu (Debye): 1.346
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1166.1273
Zero-point vibrational energy (Hartree): 0.170228
Internal energy at 0 K (Hartree): -440.314365
Internal energy at 298.15 K (Hartree): -440.304911
Enthalpy at 298.15 K (Hartree): -440.303967
Free energy at 298.15 K (Hartree): -440.348531
Heat capacity at 298.15 K (cal/mol K): 34.982
Atomization energy at 0 K (kcal/mol): -1893.6408118991
Atomization energy at 298.15 K (kcal/mol): -1905.4831617471
Atomization enthalpy at 298.15 K (kcal/mol): -1916.74506577
Atomization free energy at 298.15 K (kcal/mol): -1758.5757747391