Molecule SMILES: CC1(CC=O)OC2CC12
Rotational constants A, B, C (GHz): 4.00199, 1.02911, 0.96647
Dipole moment mu (Debye): 3.4675
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1263.3516
Zero-point vibrational energy (Hartree): 0.156563
Internal energy at 0 K (Hartree): -422.995015
Internal energy at 298.15 K (Hartree): -422.986116
Enthalpy at 298.15 K (Hartree): -422.985171
Free energy at 298.15 K (Hartree): -423.028977
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1842.1926040071
Atomization energy at 298.15 K (kcal/mol): -1853.495296115
Atomization enthalpy at 298.15 K (kcal/mol): -1864.163576624
Atomization free energy at 298.15 K (kcal/mol): -1713.993142816