Molecule SMILES: CCC(O)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.18338, 1.23056, 0.95214
Dipole moment mu (Debye): 0.3937
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1375.6444
Zero-point vibrational energy (Hartree): 0.202833
Internal energy at 0 K (Hartree): -425.402221
Internal energy at 298.15 K (Hartree): -425.391428
Enthalpy at 298.15 K (Hartree): -425.390484
Free energy at 298.15 K (Hartree): -425.438082
Heat capacity at 298.15 K (cal/mol K): 39.728
Atomization energy at 0 K (kcal/mol): -2097.0327940331
Atomization energy at 298.15 K (kcal/mol): -2110.7011950711
Atomization enthalpy at 298.15 K (kcal/mol): -2123.742087109
Atomization free energy at 298.15 K (kcal/mol): -1943.283048889