Molecule SMILES: CC1(O)C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.48948, 1.7296, 1.52636
Dipole moment mu (Debye): 2.1603
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 912.0536
Zero-point vibrational energy (Hartree): 0.148277
Internal energy at 0 K (Hartree): -401.854493
Internal energy at 298.15 K (Hartree): -401.84746
Enthalpy at 298.15 K (Hartree): -401.846516
Free energy at 298.15 K (Hartree): -401.88539
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1742.0854657281
Atomization energy at 298.15 K (kcal/mol): -1753.6705368861
Atomization enthalpy at 298.15 K (kcal/mol): -1763.746448899
Atomization free energy at 298.15 K (kcal/mol): -1618.596087091