Molecule SMILES: CC1(C)NC11CC2NC12
Rotational constants A, B, C (GHz): 2.95926, 1.32805, 1.18723
Dipole moment mu (Debye): 1.9688
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1158.276
Zero-point vibrational energy (Hartree): 0.182104
Internal energy at 0 K (Hartree): -383.203059
Internal energy at 298.15 K (Hartree): -383.19418
Enthalpy at 298.15 K (Hartree): -383.193236
Free energy at 298.15 K (Hartree): -383.236149
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1948.200209413
Atomization energy at 298.15 K (kcal/mol): -1961.2925571891
Atomization enthalpy at 298.15 K (kcal/mol): -1973.147457217
Atomization free energy at 298.15 K (kcal/mol): -1805.978432108