Molecule SMILES: CC1(CC(=O)C1)CCO
Rotational constants A, B, C (GHz): 3.47684, 0.8173, 0.76942
Dipole moment mu (Debye): 3.3057
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1538.0835
Zero-point vibrational energy (Hartree): 0.179699
Internal energy at 0 K (Hartree): -424.233102
Internal energy at 298.15 K (Hartree): -424.223084
Enthalpy at 298.15 K (Hartree): -424.22214
Free energy at 298.15 K (Hartree): -424.268637
Heat capacity at 298.15 K (cal/mol K): 36.971
Atomization energy at 0 K (kcal/mol): -1991.251719376
Atomization energy at 298.15 K (kcal/mol): -2003.629334401
Atomization enthalpy at 298.15 K (kcal/mol): -2015.4842344291
Atomization free energy at 298.15 K (kcal/mol): -1850.66836807