Molecule SMILES: CC1(C)NC1C1CN1
Rotational constants A, B, C (GHz): 4.37089, 1.37717, 1.23563
Dipole moment mu (Debye): 2.8519
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1064.4645
Zero-point vibrational energy (Hartree): 0.177488
Internal energy at 0 K (Hartree): -345.140788
Internal energy at 298.15 K (Hartree): -345.132269
Enthalpy at 298.15 K (Hartree): -345.131325
Free energy at 298.15 K (Hartree): -345.173367
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1812.972647422
Atomization energy at 298.15 K (kcal/mol): -1825.4017181851
Atomization enthalpy at 298.15 K (kcal/mol): -1836.664249717
Atomization free energy at 298.15 K (kcal/mol): -1679.557331423