Molecule SMILES: CC1C2C3(C)CN1C23C
Rotational constants A, B, C (GHz): 2.45914, 1.57221, 1.27777
Dipole moment mu (Debye): 1.6721
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1138.2679
Zero-point vibrational energy (Hartree): 0.193536
Internal energy at 0 K (Hartree): -367.155304
Internal energy at 298.15 K (Hartree): -367.146203
Enthalpy at 298.15 K (Hartree): -367.145258
Free energy at 298.15 K (Hartree): -367.188378
Heat capacity at 298.15 K (cal/mol K): 35.388
Atomization energy at 0 K (kcal/mol): -2066.8376884621
Atomization energy at 298.15 K (kcal/mol): -2080.6799094931
Atomization enthalpy at 298.15 K (kcal/mol): -2093.127178017
Atomization free energy at 298.15 K (kcal/mol): -1918.2284970461