Molecule SMILES: CC1=CC23CCC2(C1)N3
Rotational constants A, B, C (GHz): 3.71649, 1.31769, 1.22699
Dipole moment mu (Debye): 2.1444
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1116.3641
Zero-point vibrational energy (Hartree): 0.172368
Internal energy at 0 K (Hartree): -365.97326
Internal energy at 298.15 K (Hartree): -365.965485
Enthalpy at 298.15 K (Hartree): -365.964541
Free energy at 298.15 K (Hartree): -366.005033
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1952.94605998
Atomization energy at 298.15 K (kcal/mol): -1965.8432524571
Atomization enthalpy at 298.15 K (kcal/mol): -1977.10515648
Atomization free energy at 298.15 K (kcal/mol): -1816.8914411271