Molecule SMILES: CC1COC(C=O)=NC1
Rotational constants A, B, C (GHz): 4.47448, 1.0021, 0.84696
Dipole moment mu (Debye): 4.142
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1346.0721
Zero-point vibrational energy (Hartree): 0.14772
Internal energy at 0 K (Hartree): -439.112812
Internal energy at 298.15 K (Hartree): -439.104217
Enthalpy at 298.15 K (Hartree): -439.103273
Free energy at 298.15 K (Hartree): -439.146297
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1767.5071103361
Atomization energy at 298.15 K (kcal/mol): -1778.111384927
Atomization enthalpy at 298.15 K (kcal/mol): -1788.18729694
Atomization free energy at 298.15 K (kcal/mol): -1645.385701319