Molecule SMILES: O=CC1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.85993, 1.61583, 1.49482
Dipole moment mu (Debye): 1.2513
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 893.1283
Zero-point vibrational energy (Hartree): 0.125274
Internal energy at 0 K (Hartree): -400.657629
Internal energy at 298.15 K (Hartree): -400.651118
Enthalpy at 298.15 K (Hartree): -400.650174
Free energy at 298.15 K (Hartree): -400.688883
Heat capacity at 298.15 K (cal/mol K): 25.599
Atomization energy at 0 K (kcal/mol): -1618.8941538661
Atomization energy at 298.15 K (kcal/mol): -1629.029679234
Atomization enthalpy at 298.15 K (kcal/mol): -1637.919599237
Atomization free energy at 298.15 K (kcal/mol): -1508.999757714