Molecule SMILES: CC1OC2=NCC3C1C23
Rotational constants A, B, C (GHz): 2.86852, 1.80183, 1.70107
Dipole moment mu (Debye): 3.211
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 904.2663
Zero-point vibrational energy (Hartree): 0.149408
Internal energy at 0 K (Hartree): -401.894961
Internal energy at 298.15 K (Hartree): -401.888103
Enthalpy at 298.15 K (Hartree): -401.887159
Free energy at 298.15 K (Hartree): -401.925816
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1767.47949994
Atomization energy at 298.15 K (kcal/mol): -1779.174385173
Atomization enthalpy at 298.15 K (kcal/mol): -1789.250297186
Atomization free energy at 298.15 K (kcal/mol): -1643.963765925