Molecule SMILES: C1OC2COCC22NC12
Rotational constants A, B, C (GHz): 2.90133, 1.79181, 1.31087
Dipole moment mu (Debye): 2.416
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 973.3641
Zero-point vibrational energy (Hartree): 0.150393
Internal energy at 0 K (Hartree): -439.054046
Internal energy at 298.15 K (Hartree): -439.04691
Enthalpy at 298.15 K (Hartree): -439.045966
Free energy at 298.15 K (Hartree): -439.085799
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1730.6309164421
Atomization energy at 298.15 K (kcal/mol): -1742.1507266641
Atomization enthalpy at 298.15 K (kcal/mol): -1752.226638677
Atomization free energy at 298.15 K (kcal/mol): -1607.422661837