Molecule SMILES: CC1(COC1)COC=O
Rotational constants A, B, C (GHz): 3.86551, 0.83707, 0.79628
Dipole moment mu (Debye): 3.3001
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1463.8406
Zero-point vibrational energy (Hartree): 0.157261
Internal energy at 0 K (Hartree): -460.161004
Internal energy at 298.15 K (Hartree): -460.151443
Enthalpy at 298.15 K (Hartree): -460.150499
Free energy at 298.15 K (Hartree): -460.196978
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -1809.6763426451
Atomization energy at 298.15 K (kcal/mol): -1820.562996286
Atomization enthalpy at 298.15 K (kcal/mol): -1831.231904304
Atomization free energy at 298.15 K (kcal/mol): -1682.48340589