Molecule SMILES: COC(=O)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.93248, 1.19574, 1.09314
Dipole moment mu (Debye): 0.9737
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1218.5763
Zero-point vibrational energy (Hartree): 0.157077
Internal energy at 0 K (Hartree): -460.178192
Internal energy at 298.15 K (Hartree): -460.168415
Enthalpy at 298.15 K (Hartree): -460.167471
Free energy at 298.15 K (Hartree): -460.21396
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -1820.4619673371
Atomization energy at 298.15 K (kcal/mol): -1831.213079034
Atomization enthalpy at 298.15 K (kcal/mol): -1841.881987052
Atomization free energy at 298.15 K (kcal/mol): -1693.139763728