Molecule SMILES: CC1C2C3CC1C(C)N23
Rotational constants A, B, C (GHz): 2.56106, 1.70538, 1.46836
Dipole moment mu (Debye): 1.5869
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1040.9114
Zero-point vibrational energy (Hartree): 0.197212
Internal energy at 0 K (Hartree): -367.219083
Internal energy at 298.15 K (Hartree): -367.211329
Enthalpy at 298.15 K (Hartree): -367.210385
Free energy at 298.15 K (Hartree): -367.250727
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -2106.8595849731
Atomization energy at 298.15 K (kcal/mol): -2121.5470606271
Atomization enthalpy at 298.15 K (kcal/mol): -2133.99495666
Atomization free energy at 298.15 K (kcal/mol): -1957.3530556871