Molecule SMILES: CCOC=NC1CC1O
Rotational constants A, B, C (GHz): 5.21247, 0.59112, 0.5572
Dipole moment mu (Debye): 4.5798
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 2027.1658
Zero-point vibrational energy (Hartree): 0.168379
Internal energy at 0 K (Hartree): -440.262303
Internal energy at 298.15 K (Hartree): -440.252177
Enthalpy at 298.15 K (Hartree): -440.251233
Free energy at 298.15 K (Hartree): -440.298985
Heat capacity at 298.15 K (cal/mol K): 35.924
Atomization energy at 0 K (kcal/mol): -1860.971438341
Atomization energy at 298.15 K (kcal/mol): -1872.3921021411
Atomization enthalpy at 298.15 K (kcal/mol): -1883.654006164
Atomization free energy at 298.15 K (kcal/mol): -1727.4852138251