Molecule SMILES: CC1(O)C2C3CC1C23O
Rotational constants A, B, C (GHz): 2.6644, 1.68512, 1.31052
Dipole moment mu (Debye): 2.3333
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1024.8569
Zero-point vibrational energy (Hartree): 0.15802
Internal energy at 0 K (Hartree): -422.965209
Internal energy at 298.15 K (Hartree): -422.95689
Enthalpy at 298.15 K (Hartree): -422.955946
Free energy at 298.15 K (Hartree): -422.997256
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1823.4890707531
Atomization energy at 298.15 K (kcal/mol): -1835.1557180811
Atomization enthalpy at 298.15 K (kcal/mol): -1845.824626099
Atomization free energy at 298.15 K (kcal/mol): -1694.0879298271