Molecule SMILES: COCc1cc(no1)O
Rotational constants A, B, C (GHz): 5.02239, 0.82918, 0.71812
Dipole moment mu (Debye): 2.1992
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1517.1512
Zero-point vibrational energy (Hartree): 0.123379
Internal energy at 0 K (Hartree): -475.004801
Internal energy at 298.15 K (Hartree): -474.99613
Enthalpy at 298.15 K (Hartree): -474.995186
Free energy at 298.15 K (Hartree): -475.039314
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1563.3960028881
Atomization energy at 298.15 K (kcal/mol): -1572.1748537981
Atomization enthalpy at 298.15 K (kcal/mol): -1581.064773801
Atomization free energy at 298.15 K (kcal/mol): -1455.0346112231