Molecule SMILES: CCC12CC3C(C1)N3C2
Rotational constants A, B, C (GHz): 3.4495, 1.3486, 1.30224
Dipole moment mu (Debye): 1.7954
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1103.55
Zero-point vibrational energy (Hartree): 0.197406
Internal energy at 0 K (Hartree): -367.218741
Internal energy at 298.15 K (Hartree): -367.21108
Enthalpy at 298.15 K (Hartree): -367.210136
Free energy at 298.15 K (Hartree): -367.250659
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -2106.6449768951
Atomization energy at 298.15 K (kcal/mol): -2121.3908108861
Atomization enthalpy at 298.15 K (kcal/mol): -2133.838706919
Atomization free energy at 298.15 K (kcal/mol): -1957.3103850751