Molecule SMILES: CCC1(C)OCC1C=O
Rotational constants A, B, C (GHz): 2.25041, 1.20018, 1.0402
Dipole moment mu (Debye): 1.2709
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1291.3644
Zero-point vibrational energy (Hartree): 0.179742
Internal energy at 0 K (Hartree): -424.224948
Internal energy at 298.15 K (Hartree): -424.214875
Enthalpy at 298.15 K (Hartree): -424.213931
Free energy at 298.15 K (Hartree): -424.260807
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -1986.1350109901
Atomization energy at 298.15 K (kcal/mol): -1998.47811302
Atomization enthalpy at 298.15 K (kcal/mol): -2010.333013048
Atomization free energy at 298.15 K (kcal/mol): -1845.7549726