Molecule SMILES: CC12C3C4C(CC=C14)N23
Rotational constants A, B, C (GHz): 3.25786, 1.91732, 1.58985
Dipole moment mu (Debye): 0.6165
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 898.8274
Zero-point vibrational energy (Hartree): 0.147864
Internal energy at 0 K (Hartree): -364.677553
Internal energy at 298.15 K (Hartree): -364.67062
Enthalpy at 298.15 K (Hartree): -364.669676
Free energy at 298.15 K (Hartree): -364.708266
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1767.729876031
Atomization energy at 298.15 K (kcal/mol): -1779.3783255981
Atomization enthalpy at 298.15 K (kcal/mol): -1789.454237611
Atomization free energy at 298.15 K (kcal/mol): -1644.3810594101