Molecule SMILES: COC1(CO)C2CC1C2
Rotational constants A, B, C (GHz): 2.2864, 1.64258, 1.18371
Dipole moment mu (Debye): 2.2444
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1125.8937
Zero-point vibrational energy (Hartree): 0.182618
Internal energy at 0 K (Hartree): -424.153226
Internal energy at 298.15 K (Hartree): -424.144479
Enthalpy at 298.15 K (Hartree): -424.143535
Free energy at 298.15 K (Hartree): -424.186614
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1941.1288104921
Atomization energy at 298.15 K (kcal/mol): -1954.303989456
Atomization enthalpy at 298.15 K (kcal/mol): -1966.158889484
Atomization free energy at 298.15 K (kcal/mol): -1799.198197363