Molecule SMILES: COC1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.25287, 1.35977, 1.3461
Dipole moment mu (Debye): 1.5143
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1015.7351
Zero-point vibrational energy (Hartree): 0.148782
Internal energy at 0 K (Hartree): -401.839031
Internal energy at 298.15 K (Hartree): -401.831957
Enthalpy at 298.15 K (Hartree): -401.831012
Free energy at 298.15 K (Hartree): -401.870832
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1732.38292157
Atomization energy at 298.15 K (kcal/mol): -1743.9422648591
Atomization enthalpy at 298.15 K (kcal/mol): -1754.017549363
Atomization free energy at 298.15 K (kcal/mol): -1609.460811069