Molecule SMILES: CC1=CC2N3CC2(C3)C1
Rotational constants A, B, C (GHz): 4.19828, 1.29519, 1.19165
Dipole moment mu (Debye): 2.5129
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1114.1423
Zero-point vibrational energy (Hartree): 0.172724
Internal energy at 0 K (Hartree): -365.920776
Internal energy at 298.15 K (Hartree): -365.913457
Enthalpy at 298.15 K (Hartree): -365.912513
Free energy at 298.15 K (Hartree): -365.952093
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1920.011877624
Atomization energy at 298.15 K (kcal/mol): -1933.195214205
Atomization enthalpy at 298.15 K (kcal/mol): -1944.457118228
Atomization free energy at 298.15 K (kcal/mol): -1783.671114667