Molecule SMILES: O=CC12COC1=NCC2
Rotational constants A, B, C (GHz): 2.3076, 1.91748, 1.32428
Dipole moment mu (Debye): 2.9759
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 970.483
Zero-point vibrational energy (Hartree): 0.124953
Internal energy at 0 K (Hartree): -437.866337
Internal energy at 298.15 K (Hartree): -437.858921
Enthalpy at 298.15 K (Hartree): -437.857977
Free energy at 298.15 K (Hartree): -437.898406
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1613.1844494751
Atomization energy at 298.15 K (kcal/mol): -1622.751451689
Atomization enthalpy at 298.15 K (kcal/mol): -1631.641371692
Atomization free energy at 298.15 K (kcal/mol): -1503.5454494861