Molecule SMILES: CCCC1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 2.90191, 0.91193, 0.80808
Dipole moment mu (Debye): 1.8622
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1509.8943
Zero-point vibrational energy (Hartree): 0.179207
Internal energy at 0 K (Hartree): -424.240529
Internal energy at 298.15 K (Hartree): -424.230518
Enthalpy at 298.15 K (Hartree): -424.229574
Free energy at 298.15 K (Hartree): -424.27598
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -1995.9122287191
Atomization energy at 298.15 K (kcal/mol): -2008.2942363071
Atomization enthalpy at 298.15 K (kcal/mol): -2020.1491363351
Atomization free energy at 298.15 K (kcal/mol): -1855.276166657