Molecule SMILES: C1COC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 2.7677, 1.45272, 1.12224
Dipole moment mu (Debye): 1.7838
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1120.6797
Zero-point vibrational energy (Hartree): 0.159726
Internal energy at 0 K (Hartree): -423.040002
Internal energy at 298.15 K (Hartree): -423.032051
Enthalpy at 298.15 K (Hartree): -423.031107
Free energy at 298.15 K (Hartree): -423.072545
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1870.4223513901
Atomization energy at 298.15 K (kcal/mol): -1882.31992203
Atomization enthalpy at 298.15 K (kcal/mol): -1892.988830048
Atomization free energy at 298.15 K (kcal/mol): -1741.332454928