Molecule SMILES: CC12OC=NC1CC2=O
Rotational constants A, B, C (GHz): 2.51894, 1.76018, 1.45233
Dipole moment mu (Debye): 1.8282
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 950.4898
Zero-point vibrational energy (Hartree): 0.123909
Internal energy at 0 K (Hartree): -437.908364
Internal energy at 298.15 K (Hartree): -437.90063
Enthalpy at 298.15 K (Hartree): -437.899686
Free energy at 298.15 K (Hartree): -437.940838
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1639.5567702181
Atomization energy at 298.15 K (kcal/mol): -1648.92422457
Atomization enthalpy at 298.15 K (kcal/mol): -1657.814144573
Atomization free energy at 298.15 K (kcal/mol): -1530.171911374