Molecule SMILES: CCC1OC(C)C1C=O
Rotational constants A, B, C (GHz): 1.9476, 1.43599, 0.98919
Dipole moment mu (Debye): 2.1571
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1297.0983
Zero-point vibrational energy (Hartree): 0.179821
Internal energy at 0 K (Hartree): -424.225959
Internal energy at 298.15 K (Hartree): -424.215901
Enthalpy at 298.15 K (Hartree): -424.214957
Free energy at 298.15 K (Hartree): -424.26198
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1986.7694225891
Atomization energy at 298.15 K (kcal/mol): -1999.121937254
Atomization enthalpy at 298.15 K (kcal/mol): -2010.976837282
Atomization free energy at 298.15 K (kcal/mol): -1846.491040657