Molecule SMILES: CCC1CC(O)C1CO
Rotational constants A, B, C (GHz): 2.6432, 1.03592, 0.82179
Dipole moment mu (Debye): 3.1578
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1477.121
Zero-point vibrational energy (Hartree): 0.205108
Internal energy at 0 K (Hartree): -425.414535
Internal energy at 298.15 K (Hartree): -425.40429
Enthalpy at 298.15 K (Hartree): -425.403346
Free energy at 298.15 K (Hartree): -425.449721
Heat capacity at 298.15 K (cal/mol K): 38.225
Atomization energy at 0 K (kcal/mol): -2104.7599398591
Atomization energy at 298.15 K (kcal/mol): -2118.7722158291
Atomization enthalpy at 298.15 K (kcal/mol): -2131.813107867
Atomization free energy at 298.15 K (kcal/mol): -1950.5866261401