Molecule SMILES: CCC1(C)OC1C(C)=O
Rotational constants A, B, C (GHz): 2.6163, 1.11353, 0.9366
Dipole moment mu (Debye): 3.4565
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1377.6897
Zero-point vibrational energy (Hartree): 0.178366
Internal energy at 0 K (Hartree): -424.238732
Internal energy at 298.15 K (Hartree): -424.228074
Enthalpy at 298.15 K (Hartree): -424.22713
Free energy at 298.15 K (Hartree): -424.274949
Heat capacity at 298.15 K (cal/mol K): 37.965
Atomization energy at 0 K (kcal/mol): -1994.7845950461
Atomization energy at 298.15 K (kcal/mol): -2006.760604311
Atomization enthalpy at 298.15 K (kcal/mol): -2018.615504339
Atomization free energy at 298.15 K (kcal/mol): -1854.629204878