Molecule SMILES: Cc1coc(n1)C
Rotational constants A, B, C (GHz): 6.96415, 2.07749, 1.63256
Dipole moment mu (Debye): 1.0064
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 759.2008
Zero-point vibrational energy (Hartree): 0.113597
Internal energy at 0 K (Hartree): -324.627681
Internal energy at 298.15 K (Hartree): -324.620808
Enthalpy at 298.15 K (Hartree): -324.619864
Free energy at 298.15 K (Hartree): -324.658563
Heat capacity at 298.15 K (cal/mol K): 24.251
Atomization energy at 0 K (kcal/mol): -1407.79761623
Atomization energy at 298.15 K (kcal/mol): -1415.927622834
Atomization enthalpy at 298.15 K (kcal/mol): -1423.632805845
Atomization free energy at 298.15 K (kcal/mol): -1315.92402354