Molecule SMILES: CC1(O)CCOC(=N)C1
Rotational constants A, B, C (GHz): 2.60203, 1.417, 1.14839
Dipole moment mu (Debye): 2.7029
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1145.8636
Zero-point vibrational energy (Hartree): 0.171161
Internal energy at 0 K (Hartree): -440.312251
Internal energy at 298.15 K (Hartree): -440.303346
Enthalpy at 298.15 K (Hartree): -440.302402
Free energy at 298.15 K (Hartree): -440.345438
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -1892.3142578731
Atomization energy at 298.15 K (kcal/mol): -1904.5011101621
Atomization enthalpy at 298.15 K (kcal/mol): -1915.763014185
Atomization free energy at 298.15 K (kcal/mol): -1756.634889402