Molecule SMILES: CC1C2NC2(C)C11CN1
Rotational constants A, B, C (GHz): 2.04801, 1.7658, 1.28738
Dipole moment mu (Debye): 2.512
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1109.8432
Zero-point vibrational energy (Hartree): 0.182691
Internal energy at 0 K (Hartree): -383.209216
Internal energy at 298.15 K (Hartree): -383.200341
Enthalpy at 298.15 K (Hartree): -383.199396
Free energy at 298.15 K (Hartree): -383.242228
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1952.0637823261
Atomization energy at 298.15 K (kcal/mol): -1965.158640138
Atomization enthalpy at 298.15 K (kcal/mol): -1977.012912657
Atomization free energy at 298.15 K (kcal/mol): -1809.793059319