Molecule SMILES: CN(C)c1cnoc1
Rotational constants A, B, C (GHz): 4.66699, 1.55457, 1.20142
Dipole moment mu (Debye): 4.0098
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 977.9323
Zero-point vibrational energy (Hartree): 0.130843
Internal energy at 0 K (Hartree): -379.895588
Internal energy at 298.15 K (Hartree): -379.887898
Enthalpy at 298.15 K (Hartree): -379.886954
Free energy at 298.15 K (Hartree): -379.927964
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1523.116827687
Atomization energy at 298.15 K (kcal/mol): -1532.511264926
Atomization enthalpy at 298.15 K (kcal/mol): -1541.401812438
Atomization free energy at 298.15 K (kcal/mol): -1416.060027233