Molecule SMILES: CC1C=CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.27755, 1.44019, 1.10595
Dipole moment mu (Debye): 3.996
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1089.6588
Zero-point vibrational energy (Hartree): 0.136422
Internal energy at 0 K (Hartree): -421.842446
Internal energy at 298.15 K (Hartree): -421.834711
Enthalpy at 298.15 K (Hartree): -421.833767
Free energy at 298.15 K (Hartree): -421.874739
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1746.7968033001
Atomization energy at 298.15 K (kcal/mol): -1757.0528103961
Atomization enthalpy at 298.15 K (kcal/mol): -1766.5357264041
Atomization free energy at 298.15 K (kcal/mol): -1630.92099136