Molecule SMILES: CCN(C)c1[nH]ccn1
Rotational constants A, B, C (GHz): 3.03041, 1.26, 0.99316
Dipole moment mu (Debye): 3.5807
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1250.5291
Zero-point vibrational energy (Hartree): 0.171888
Internal energy at 0 K (Hartree): -399.361863
Internal energy at 298.15 K (Hartree): -399.352431
Enthalpy at 298.15 K (Hartree): -399.351487
Free energy at 298.15 K (Hartree): -399.396627
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1899.246977305
Atomization energy at 298.15 K (kcal/mol): -1911.1031323511
Atomization enthalpy at 298.15 K (kcal/mol): -1922.365036374
Atomization free energy at 298.15 K (kcal/mol): -1764.4530240331