Molecule SMILES: O=CC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 5.8686, 1.80389, 1.71207
Dipole moment mu (Debye): 2.8718
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 749.7151
Zero-point vibrational energy (Hartree): 0.094693
Internal energy at 0 K (Hartree): -361.341611
Internal energy at 298.15 K (Hartree): -361.335515
Enthalpy at 298.15 K (Hartree): -361.334571
Free energy at 298.15 K (Hartree): -361.371978
Heat capacity at 298.15 K (cal/mol K): 22.889
Atomization energy at 0 K (kcal/mol): -1324.7806855661
Atomization energy at 298.15 K (kcal/mol): -1332.510341428
Atomization enthalpy at 298.15 K (kcal/mol): -1339.621900925
Atomization free energy at 298.15 K (kcal/mol): -1236.8277691081