Molecule SMILES: OC12C3COC1=NCC23
Rotational constants A, B, C (GHz): 2.28127, 2.20226, 1.68006
Dipole moment mu (Debye): 2.9615
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 870.0605
Zero-point vibrational energy (Hartree): 0.125554
Internal energy at 0 K (Hartree): -437.814015
Internal energy at 298.15 K (Hartree): -437.807197
Enthalpy at 298.15 K (Hartree): -437.806253
Free energy at 298.15 K (Hartree): -437.844799
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1580.3519235771
Atomization energy at 298.15 K (kcal/mol): -1590.294176173
Atomization enthalpy at 298.15 K (kcal/mol): -1599.1840961761
Atomization free energy at 298.15 K (kcal/mol): -1469.906574523