Molecule SMILES: C1OC23CC4CC12NC34
Rotational constants A, B, C (GHz): 2.9075, 2.08534, 1.8398
Dipole moment mu (Debye): 2.7365
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 838.7503
Zero-point vibrational energy (Hartree): 0.150939
Internal energy at 0 K (Hartree): -401.848457
Internal energy at 298.15 K (Hartree): -401.842452
Enthalpy at 298.15 K (Hartree): -401.841508
Free energy at 298.15 K (Hartree): -401.878321
Heat capacity at 298.15 K (cal/mol K): 26.491
Atomization energy at 0 K (kcal/mol): -1738.2978214041
Atomization energy at 298.15 K (kcal/mol): -1750.5279718141
Atomization enthalpy at 298.15 K (kcal/mol): -1760.603883827
Atomization free energy at 298.15 K (kcal/mol): -1614.1602259701