Molecule SMILES: CC12C3C4CC(C=C14)N23
Rotational constants A, B, C (GHz): 3.6277, 1.82906, 1.77476
Dipole moment mu (Debye): 0.6367
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 861.345
Zero-point vibrational energy (Hartree): 0.14815
Internal energy at 0 K (Hartree): -364.688912
Internal energy at 298.15 K (Hartree): -364.682075
Enthalpy at 298.15 K (Hartree): -364.681131
Free energy at 298.15 K (Hartree): -364.719496
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1774.8577507621
Atomization energy at 298.15 K (kcal/mol): -1786.5664411931
Atomization enthalpy at 298.15 K (kcal/mol): -1796.642353206
Atomization free energy at 298.15 K (kcal/mol): -1651.4279854801