Molecule SMILES: CC(C)C1CCC(=O)O1
Rotational constants A, B, C (GHz): 2.66978, 1.20554, 1.08023
Dipole moment mu (Debye): 4.2497
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1246.1937
Zero-point vibrational energy (Hartree): 0.182557
Internal energy at 0 K (Hartree): -424.28971
Internal energy at 298.15 K (Hartree): -424.28044
Enthalpy at 298.15 K (Hartree): -424.279496
Free energy at 298.15 K (Hartree): -424.324053
Heat capacity at 298.15 K (cal/mol K): 34.519
Atomization energy at 0 K (kcal/mol): -2026.7737488481
Atomization energy at 298.15 K (kcal/mol): -2039.6207406051
Atomization enthalpy at 298.15 K (kcal/mol): -2051.475640633
Atomization free energy at 298.15 K (kcal/mol): -1885.4424068141