Molecule SMILES: COC(=O)C1(CCC1)O
Rotational constants A, B, C (GHz): 3.01935, 1.22544, 1.03513
Dipole moment mu (Debye): 1.9619
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1223.9871
Zero-point vibrational energy (Hartree): 0.157587
Internal energy at 0 K (Hartree): -460.18399
Internal energy at 298.15 K (Hartree): -460.174421
Enthalpy at 298.15 K (Hartree): -460.173477
Free energy at 298.15 K (Hartree): -460.218999
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -1824.1002645191
Atomization energy at 298.15 K (kcal/mol): -1834.981898088
Atomization enthalpy at 298.15 K (kcal/mol): -1845.650806106
Atomization free energy at 298.15 K (kcal/mol): -1696.301781579