Molecule SMILES: CC1=CC2C3CC1(C)N23
Rotational constants A, B, C (GHz): 2.55403, 1.91333, 1.41084
Dipole moment mu (Debye): 1.7411
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1003.4524
Zero-point vibrational energy (Hartree): 0.171553
Internal energy at 0 K (Hartree): -365.987744
Internal energy at 298.15 K (Hartree): -365.979822
Enthalpy at 298.15 K (Hartree): -365.978878
Free energy at 298.15 K (Hartree): -366.019498
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1962.0349003361
Atomization energy at 298.15 K (kcal/mol): -1974.8398489901
Atomization enthalpy at 298.15 K (kcal/mol): -1986.101753013
Atomization free energy at 298.15 K (kcal/mol): -1825.9683588121