Molecule SMILES: COC1C2C1C(=O)C2C
Rotational constants A, B, C (GHz): 2.79969, 1.26083, 1.08608
Dipole moment mu (Debye): 2.9782
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1207.496
Zero-point vibrational energy (Hartree): 0.157511
Internal energy at 0 K (Hartree): -423.007423
Internal energy at 298.15 K (Hartree): -422.99832
Enthalpy at 298.15 K (Hartree): -422.997375
Free energy at 298.15 K (Hartree): -423.041567
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1849.9787356791
Atomization energy at 298.15 K (kcal/mol): -1861.153415951
Atomization enthalpy at 298.15 K (kcal/mol): -1871.82169646
Atomization free energy at 298.15 K (kcal/mol): -1721.8934811261