Molecule SMILES: CCC1OC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.91304, 1.16418, 0.93987
Dipole moment mu (Debye): 1.3316
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1311.9567
Zero-point vibrational energy (Hartree): 0.157017
Internal energy at 0 K (Hartree): -423.017131
Internal energy at 298.15 K (Hartree): -423.008005
Enthalpy at 298.15 K (Hartree): -423.007061
Free energy at 298.15 K (Hartree): -423.051463
Heat capacity at 298.15 K (cal/mol K): 33.505
Atomization energy at 0 K (kcal/mol): -1856.0705930511
Atomization energy at 298.15 K (kcal/mol): -1867.2308406161
Atomization enthalpy at 298.15 K (kcal/mol): -1877.899748634
Atomization free energy at 298.15 K (kcal/mol): -1728.10331019