Molecule SMILES: CC1=CC2CC1OC2=O
Rotational constants A, B, C (GHz): 3.14256, 1.43603, 1.4016
Dipole moment mu (Debye): 4.4568
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1008.1168
Zero-point vibrational energy (Hartree): 0.137798
Internal energy at 0 K (Hartree): -421.871767
Internal energy at 298.15 K (Hartree): -421.864618
Enthalpy at 298.15 K (Hartree): -421.863674
Free energy at 298.15 K (Hartree): -421.903249
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1765.195994689
Atomization energy at 298.15 K (kcal/mol): -1775.8197220591
Atomization enthalpy at 298.15 K (kcal/mol): -1785.302638067
Atomization free energy at 298.15 K (kcal/mol): -1648.8112729501