Molecule SMILES: CC1(O)C2C3OC3C12
Rotational constants A, B, C (GHz): 4.20475, 1.90966, 1.63098
Dipole moment mu (Debye): 1.3089
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 812.7061
Zero-point vibrational energy (Hartree): 0.128439
Internal energy at 0 K (Hartree): -383.645672
Internal energy at 298.15 K (Hartree): -383.63849
Enthalpy at 298.15 K (Hartree): -383.637546
Free energy at 298.15 K (Hartree): -383.676435
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1527.167398282
Atomization energy at 298.15 K (kcal/mol): -1536.881237602
Atomization enthalpy at 298.15 K (kcal/mol): -1545.771785114
Atomization free energy at 298.15 K (kcal/mol): -1419.458615977