Molecule SMILES: Cc1coc(n1)O
Rotational constants A, B, C (GHz): 7.28598, 2.14214, 1.67258
Dipole moment mu (Debye): 2.5185
Isotropic polarizability alpha (Bohr^3): 51.67
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 703.0693
Zero-point vibrational energy (Hartree): 0.090583
Internal energy at 0 K (Hartree): -360.553317
Internal energy at 298.15 K (Hartree): -360.54707
Enthalpy at 298.15 K (Hartree): -360.546126
Free energy at 298.15 K (Hartree): -360.583218
Heat capacity at 298.15 K (cal/mol K): 22.747
Atomization energy at 0 K (kcal/mol): -1224.8003041051
Atomization energy at 298.15 K (kcal/mol): -1231.545398346
Atomization enthalpy at 298.15 K (kcal/mol): -1238.064589347
Atomization free energy at 298.15 K (kcal/mol): -1145.426063186