Molecule SMILES: CCC1(CO)CC1OC
Rotational constants A, B, C (GHz): 1.77805, 1.31184, 0.99196
Dipole moment mu (Debye): 0.8222
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1367.0444
Zero-point vibrational energy (Hartree): 0.203157
Internal energy at 0 K (Hartree): -425.396189
Internal energy at 298.15 K (Hartree): -425.385286
Enthalpy at 298.15 K (Hartree): -425.384342
Free energy at 298.15 K (Hartree): -425.432178
Heat capacity at 298.15 K (cal/mol K): 39.56
Atomization energy at 0 K (kcal/mol): -2093.2476597451
Atomization energy at 298.15 K (kcal/mol): -2106.847034793
Atomization enthalpy at 298.15 K (kcal/mol): -2119.8879268311
Atomization free energy at 298.15 K (kcal/mol): -1939.5782357531