Molecule SMILES: CC1CC2(C)C3CN3C12
Rotational constants A, B, C (GHz): 2.3877, 1.74068, 1.27793
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1100.4302
Zero-point vibrational energy (Hartree): 0.19454
Internal energy at 0 K (Hartree): -367.145855
Internal energy at 298.15 K (Hartree): -367.137358
Enthalpy at 298.15 K (Hartree): -367.136413
Free energy at 298.15 K (Hartree): -367.178221
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -2060.908355921
Atomization energy at 298.15 K (kcal/mol): -2075.1295923881
Atomization enthalpy at 298.15 K (kcal/mol): -2087.576860912
Atomization free energy at 298.15 K (kcal/mol): -1911.8548881331