Molecule SMILES: O=C1C2C3CC4C3N2C14
Rotational constants A, B, C (GHz): 3.21983, 1.90399, 1.80904
Dipole moment mu (Debye): 3.1864
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 821.3246
Zero-point vibrational energy (Hartree): 0.126949
Internal energy at 0 K (Hartree): -400.676479
Internal energy at 298.15 K (Hartree): -400.670623
Enthalpy at 298.15 K (Hartree): -400.669679
Free energy at 298.15 K (Hartree): -400.706571
Heat capacity at 298.15 K (cal/mol K): 24.597
Atomization energy at 0 K (kcal/mol): -1630.722698516
Atomization energy at 298.15 K (kcal/mol): -1641.269242279
Atomization enthalpy at 298.15 K (kcal/mol): -1650.159162282
Atomization free energy at 298.15 K (kcal/mol): -1520.099136906