Molecule SMILES: Cc1cocc1C=O
Rotational constants A, B, C (GHz): 3.25258, 1.88603, 1.2027
Dipole moment mu (Debye): 3.2172
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 938.7477
Zero-point vibrational energy (Hartree): 0.10715
Internal energy at 0 K (Hartree): -382.584483
Internal energy at 298.15 K (Hartree): -382.577209
Enthalpy at 298.15 K (Hartree): -382.576265
Free energy at 298.15 K (Hartree): -382.616209
Heat capacity at 298.15 K (cal/mol K): 26.01
Atomization energy at 0 K (kcal/mol): -1489.113369995
Atomization energy at 298.15 K (kcal/mol): -1496.992372999
Atomization enthalpy at 298.15 K (kcal/mol): -1504.696928501
Atomization free energy at 298.15 K (kcal/mol): -1395.379840629