Molecule SMILES: CC12COC1=NCC2
Rotational constants A, B, C (GHz): 3.12393, 2.38138, 1.75747
Dipole moment mu (Debye): 3.7495
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 802.7713
Zero-point vibrational energy (Hartree): 0.143731
Internal energy at 0 K (Hartree): -363.842381
Internal energy at 298.15 K (Hartree): -363.835497
Enthalpy at 298.15 K (Hartree): -363.834553
Free energy at 298.15 K (Hartree): -363.873035
Heat capacity at 298.15 K (cal/mol K): 26.945
Atomization energy at 0 K (kcal/mol): -1638.333127668
Atomization energy at 298.15 K (kcal/mol): -1649.122517414
Atomization enthalpy at 298.15 K (kcal/mol): -1658.606060931
Atomization free energy at 298.15 K (kcal/mol): -1523.818382749