Molecule SMILES: CC12C3CC4C3N1C24C
Rotational constants A, B, C (GHz): 2.45798, 2.01398, 1.57638
Dipole moment mu (Debye): 1.7245
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 964.2437
Zero-point vibrational energy (Hartree): 0.171443
Internal energy at 0 K (Hartree): -365.9458
Internal energy at 298.15 K (Hartree): -365.938066
Enthalpy at 298.15 K (Hartree): -365.937122
Free energy at 298.15 K (Hartree): -365.977425
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1935.7146628401
Atomization energy at 298.15 K (kcal/mol): -1948.6375831861
Atomization enthalpy at 298.15 K (kcal/mol): -1959.899487209
Atomization free energy at 298.15 K (kcal/mol): -1799.5671726551