Molecule SMILES: C1OC2C3C4NC4C2C13
Rotational constants A, B, C (GHz): 4.32647, 1.55181, 1.50144
Dipole moment mu (Debye): 3.0398
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 917.5872
Zero-point vibrational energy (Hartree): 0.151812
Internal energy at 0 K (Hartree): -401.889549
Internal energy at 298.15 K (Hartree): -401.883654
Enthalpy at 298.15 K (Hartree): -401.88271
Free energy at 298.15 K (Hartree): -401.919437
Heat capacity at 298.15 K (cal/mol K): 25.876
Atomization energy at 0 K (kcal/mol): -1764.083421232
Atomization energy at 298.15 K (kcal/mol): -1776.3825976321
Atomization enthalpy at 298.15 K (kcal/mol): -1786.458509645
Atomization free energy at 298.15 K (kcal/mol): -1639.9608860141