Molecule SMILES: CC1(CC1CO)OC=O
Rotational constants A, B, C (GHz): 2.88681, 0.8769, 0.79899
Dipole moment mu (Debye): 3.7569
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1480.3798
Zero-point vibrational energy (Hartree): 0.156239
Internal energy at 0 K (Hartree): -460.164644
Internal energy at 298.15 K (Hartree): -460.154694
Enthalpy at 298.15 K (Hartree): -460.15375
Free energy at 298.15 K (Hartree): -460.199865
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1811.9604754051
Atomization energy at 298.15 K (kcal/mol): -1822.6030280451
Atomization enthalpy at 298.15 K (kcal/mol): -1833.2719360631
Atomization free energy at 298.15 K (kcal/mol): -1684.295024373