Molecule SMILES: CC1OC=NCCC1O
Rotational constants A, B, C (GHz): 2.3298, 1.58971, 1.14126
Dipole moment mu (Debye): 2.0106
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1122.9526
Zero-point vibrational energy (Hartree): 0.171502
Internal energy at 0 K (Hartree): -440.288785
Internal energy at 298.15 K (Hartree): -440.279829
Enthalpy at 298.15 K (Hartree): -440.278885
Free energy at 298.15 K (Hartree): -440.322325
Heat capacity at 298.15 K (cal/mol K): 33.899
Atomization energy at 0 K (kcal/mol): -1877.5891316791
Atomization energy at 298.15 K (kcal/mol): -1889.7439810091
Atomization enthalpy at 298.15 K (kcal/mol): -1901.005885032
Atomization free energy at 298.15 K (kcal/mol): -1742.131273885