Molecule SMILES: CC1OC2C(CC12)C=O
Rotational constants A, B, C (GHz): 4.17067, 1.04713, 0.96427
Dipole moment mu (Debye): 1.8491
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1259.3702
Zero-point vibrational energy (Hartree): 0.15828
Internal energy at 0 K (Hartree): -423.005505
Internal energy at 298.15 K (Hartree): -422.997022
Enthalpy at 298.15 K (Hartree): -422.996078
Free energy at 298.15 K (Hartree): -423.039273
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1848.7751734171
Atomization energy at 298.15 K (kcal/mol): -1860.3389092691
Atomization enthalpy at 298.15 K (kcal/mol): -1871.007817287
Atomization free energy at 298.15 K (kcal/mol): -1720.4539754801