Molecule SMILES: CCC(=O)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.31386, 0.90883, 0.8592
Dipole moment mu (Debye): 3.4343
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1495.1288
Zero-point vibrational energy (Hartree): 0.178373
Internal energy at 0 K (Hartree): -424.241117
Internal energy at 298.15 K (Hartree): -424.230546
Enthalpy at 298.15 K (Hartree): -424.229602
Free energy at 298.15 K (Hartree): -424.277041
Heat capacity at 298.15 K (cal/mol K): 37.924
Atomization energy at 0 K (kcal/mol): -1996.281204011
Atomization energy at 298.15 K (kcal/mol): -2008.311806559
Atomization enthalpy at 298.15 K (kcal/mol): -2020.166706587
Atomization free energy at 298.15 K (kcal/mol): -1855.941953706