Molecule SMILES: CC1(CC1)C(=O)CCO
Rotational constants A, B, C (GHz): 3.47498, 0.8591, 0.73782
Dipole moment mu (Debye): 1.2438
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1574.9637
Zero-point vibrational energy (Hartree): 0.18005
Internal energy at 0 K (Hartree): -424.234092
Internal energy at 298.15 K (Hartree): -424.223795
Enthalpy at 298.15 K (Hartree): -424.222851
Free energy at 298.15 K (Hartree): -424.270184
Heat capacity at 298.15 K (cal/mol K): 37.309
Atomization energy at 0 K (kcal/mol): -1991.872953286
Atomization energy at 298.15 K (kcal/mol): -2004.0754933001
Atomization enthalpy at 298.15 K (kcal/mol): -2015.930393328
Atomization free energy at 298.15 K (kcal/mol): -1851.639124493