Molecule SMILES: CC12C3CN4C(C13)C24
Rotational constants A, B, C (GHz): 4.03351, 2.30389, 2.07905
Dipole moment mu (Debye): 1.7095
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 739.0891
Zero-point vibrational energy (Hartree): 0.144101
Internal energy at 0 K (Hartree): -326.67308
Internal energy at 298.15 K (Hartree): -326.666971
Enthalpy at 298.15 K (Hartree): -326.666027
Free energy at 298.15 K (Hartree): -326.70285
Heat capacity at 298.15 K (cal/mol K): 25.255
Atomization energy at 0 K (kcal/mol): -1668.7710792221
Atomization energy at 298.15 K (kcal/mol): -1680.047415952
Atomization enthalpy at 298.15 K (kcal/mol): -1689.530959469
Atomization free energy at 298.15 K (kcal/mol): -1553.9576400191