Molecule SMILES: CCC1(C)OC1CC=O
Rotational constants A, B, C (GHz): 3.3986, 0.79597, 0.72415
Dipole moment mu (Debye): 3.262
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1631.1421
Zero-point vibrational energy (Hartree): 0.178652
Internal energy at 0 K (Hartree): -424.227163
Internal energy at 298.15 K (Hartree): -424.216578
Enthalpy at 298.15 K (Hartree): -424.215634
Free energy at 298.15 K (Hartree): -424.264033
Heat capacity at 298.15 K (cal/mol K): 37.278
Atomization energy at 0 K (kcal/mol): -1987.5249434251
Atomization energy at 298.15 K (kcal/mol): -1999.5467608471
Atomization enthalpy at 298.15 K (kcal/mol): -2011.4016608751
Atomization free energy at 298.15 K (kcal/mol): -1847.779316634