Molecule SMILES: O=C1CC2CCC3C2N13
Rotational constants A, B, C (GHz): 2.70024, 1.8445, 1.66182
Dipole moment mu (Debye): 4.0903
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 904.7947
Zero-point vibrational energy (Hartree): 0.151139
Internal energy at 0 K (Hartree): -401.973419
Internal energy at 298.15 K (Hartree): -401.966787
Enthalpy at 298.15 K (Hartree): -401.965842
Free energy at 298.15 K (Hartree): -402.004448
Heat capacity at 298.15 K (cal/mol K): 27.156
Atomization energy at 0 K (kcal/mol): -1816.712601062
Atomization energy at 298.15 K (kcal/mol): -1828.5493033291
Atomization enthalpy at 298.15 K (kcal/mol): -1838.624587833
Atomization free energy at 298.15 K (kcal/mol): -1693.3060536131