Molecule SMILES: C1NC1C12C3CC1CN23
Rotational constants A, B, C (GHz): 3.54241, 1.31961, 1.25173
Dipole moment mu (Debye): 1.0117
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1084.8565
Zero-point vibrational energy (Hartree): 0.161599
Internal energy at 0 K (Hartree): -381.971155
Internal energy at 298.15 K (Hartree): -381.963833
Enthalpy at 298.15 K (Hartree): -381.962889
Free energy at 298.15 K (Hartree): -382.003363
Heat capacity at 298.15 K (cal/mol K): 28.955
Atomization energy at 0 K (kcal/mol): -1803.020982191
Atomization energy at 298.15 K (kcal/mol): -1815.3132559921
Atomization enthalpy at 298.15 K (kcal/mol): -1825.98216401
Atomization free energy at 298.15 K (kcal/mol): -1673.61670372