Molecule SMILES: CCOC1OC=NC1C
Rotational constants A, B, C (GHz): 2.87858, 1.14586, 0.91168
Dipole moment mu (Debye): 2.2503
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1343.5881
Zero-point vibrational energy (Hartree): 0.170494
Internal energy at 0 K (Hartree): -440.30643
Internal energy at 298.15 K (Hartree): -440.297096
Enthalpy at 298.15 K (Hartree): -440.296152
Free energy at 298.15 K (Hartree): -440.34131
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1888.6615279841
Atomization energy at 298.15 K (kcal/mol): -1900.579178912
Atomization enthalpy at 298.15 K (kcal/mol): -1911.841082935
Atomization free energy at 298.15 K (kcal/mol): -1754.0445322501