Molecule SMILES: CC1(CC1O)OC=O
Rotational constants A, B, C (GHz): 3.7334, 1.27498, 1.2191
Dipole moment mu (Debye): 4.4062
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1039.1306
Zero-point vibrational energy (Hartree): 0.127486
Internal energy at 0 K (Hartree): -420.877804
Internal energy at 298.15 K (Hartree): -420.869222
Enthalpy at 298.15 K (Hartree): -420.868278
Free energy at 298.15 K (Hartree): -420.9108
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1536.1564647071
Atomization energy at 298.15 K (kcal/mol): -1544.991163918
Atomization enthalpy at 298.15 K (kcal/mol): -1553.88171143
Atomization free energy at 298.15 K (kcal/mol): -1429.592886327