Molecule SMILES: O=C1CC=C2CC3C2N13
Rotational constants A, B, C (GHz): 2.98836, 1.93085, 1.56387
Dipole moment mu (Debye): 3.2101
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 873.361
Zero-point vibrational energy (Hartree): 0.125813
Internal energy at 0 K (Hartree): -400.688091
Internal energy at 298.15 K (Hartree): -400.681625
Enthalpy at 298.15 K (Hartree): -400.68068
Free energy at 298.15 K (Hartree): -400.7187
Heat capacity at 298.15 K (cal/mol K): 26.637
Atomization energy at 0 K (kcal/mol): -1638.0093330241
Atomization energy at 298.15 K (kcal/mol): -1648.1730962971
Atomization enthalpy at 298.15 K (kcal/mol): -1657.062388791
Atomization free energy at 298.15 K (kcal/mol): -1527.7101935671