Molecule SMILES: O=C1C2C3C4C3N2CC14
Rotational constants A, B, C (GHz): 3.27512, 1.9921, 1.81222
Dipole moment mu (Debye): 2.6714
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 805.8203
Zero-point vibrational energy (Hartree): 0.127794
Internal energy at 0 K (Hartree): -400.716506
Internal energy at 298.15 K (Hartree): -400.710822
Enthalpy at 298.15 K (Hartree): -400.709878
Free energy at 298.15 K (Hartree): -400.746372
Heat capacity at 298.15 K (cal/mol K): 24.373
Atomization energy at 0 K (kcal/mol): -1655.840001259
Atomization energy at 298.15 K (kcal/mol): -1666.49447657
Atomization enthalpy at 298.15 K (kcal/mol): -1675.384396573
Atomization free energy at 298.15 K (kcal/mol): -1545.074622615