Molecule SMILES: CC1(C)NC1C1(C)CN1
Rotational constants A, B, C (GHz): 2.70724, 1.13976, 1.06464
Dipole moment mu (Debye): 2.4905
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1308.2566
Zero-point vibrational energy (Hartree): 0.204601
Internal energy at 0 K (Hartree): -384.427885
Internal energy at 298.15 K (Hartree): -384.417781
Enthalpy at 298.15 K (Hartree): -384.416837
Free energy at 298.15 K (Hartree): -384.463198
Heat capacity at 298.15 K (cal/mol K): 38.469
Atomization energy at 0 K (kcal/mol): -2088.937927933
Atomization energy at 298.15 K (kcal/mol): -2103.0386826721
Atomization enthalpy at 298.15 K (kcal/mol): -2116.07957471
Atomization free energy at 298.15 K (kcal/mol): -1934.740141363