Molecule SMILES: CC1CCC1CO
Rotational constants A, B, C (GHz): 3.94983, 1.9899, 1.50464
Dipole moment mu (Debye): 1.3193
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 869.3186
Zero-point vibrational energy (Hartree): 0.171526
Internal energy at 0 K (Hartree): -310.905299
Internal energy at 298.15 K (Hartree): -310.897339
Enthalpy at 298.15 K (Hartree): -310.896395
Free energy at 298.15 K (Hartree): -310.937185
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1729.9243413081
Atomization energy at 298.15 K (kcal/mol): -1741.815636858
Atomization enthalpy at 298.15 K (kcal/mol): -1752.485799894
Atomization free energy at 298.15 K (kcal/mol): -1605.561470143