Molecule SMILES: CC1=C(CO)C(=N)OC1
Rotational constants A, B, C (GHz): 2.21798, 1.57457, 0.93689
Dipole moment mu (Debye): 2.2817
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1221.4658
Zero-point vibrational energy (Hartree): 0.147117
Internal energy at 0 K (Hartree): -439.113488
Internal energy at 298.15 K (Hartree): -439.104199
Enthalpy at 298.15 K (Hartree): -439.103255
Free energy at 298.15 K (Hartree): -439.148383
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1767.9313064201
Atomization energy at 298.15 K (kcal/mol): -1778.100089765
Atomization enthalpy at 298.15 K (kcal/mol): -1788.176001778
Atomization free energy at 298.15 K (kcal/mol): -1646.6946850931