Molecule SMILES: CC1OC=NC1CO
Rotational constants A, B, C (GHz): 3.31668, 1.75228, 1.25596
Dipole moment mu (Debye): 2.3656
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 960.7602
Zero-point vibrational energy (Hartree): 0.143067
Internal energy at 0 K (Hartree): -401.012413
Internal energy at 298.15 K (Hartree): -401.004518
Enthalpy at 298.15 K (Hartree): -401.003574
Free energy at 298.15 K (Hartree): -401.045754
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1608.353885193
Atomization energy at 298.15 K (kcal/mol): -1618.508235831
Atomization enthalpy at 298.15 K (kcal/mol): -1627.991779348
Atomization free energy at 298.15 K (kcal/mol): -1495.269233285