Molecule SMILES: O=C1C2C3C(N13)C21CC1
Rotational constants A, B, C (GHz): 3.33669, 1.60606, 1.33934
Dipole moment mu (Debye): 4.2711
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 961.8908
Zero-point vibrational energy (Hartree): 0.12459
Internal energy at 0 K (Hartree): -400.684178
Internal energy at 298.15 K (Hartree): -400.67732
Enthalpy at 298.15 K (Hartree): -400.676375
Free energy at 298.15 K (Hartree): -400.715381
Heat capacity at 298.15 K (cal/mol K): 27.489
Atomization energy at 0 K (kcal/mol): -1635.553890307
Atomization energy at 298.15 K (kcal/mol): -1645.471670052
Atomization enthalpy at 298.15 K (kcal/mol): -1654.360962546
Atomization free energy at 298.15 K (kcal/mol): -1525.6274911961