Molecule SMILES: O=CC1C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 4.12611, 1.42682, 1.30485
Dipole moment mu (Debye): 3.645
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 967.3147
Zero-point vibrational energy (Hartree): 0.125193
Internal energy at 0 K (Hartree): -400.690979
Internal energy at 298.15 K (Hartree): -400.684391
Enthalpy at 298.15 K (Hartree): -400.683446
Free energy at 298.15 K (Hartree): -400.722384
Heat capacity at 298.15 K (cal/mol K): 26.089
Atomization energy at 0 K (kcal/mol): -1639.8215790161
Atomization energy at 298.15 K (kcal/mol): -1649.908786191
Atomization enthalpy at 298.15 K (kcal/mol): -1658.798078685
Atomization free energy at 298.15 K (kcal/mol): -1530.021936723