Molecule SMILES: CCC1OC2C(C)C12C
Rotational constants A, B, C (GHz): 2.04222, 1.36839, 1.19997
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1251.7124
Zero-point vibrational energy (Hartree): 0.204155
Internal energy at 0 K (Hartree): -388.260762
Internal energy at 298.15 K (Hartree): -388.250797
Enthalpy at 298.15 K (Hartree): -388.249853
Free energy at 298.15 K (Hartree): -388.295342
Heat capacity at 298.15 K (cal/mol K): 37.492
Atomization energy at 0 K (kcal/mol): -2144.9418511651
Atomization energy at 298.15 K (kcal/mol): -2159.130457164
Atomization enthalpy at 298.15 K (kcal/mol): -2172.171349202
Atomization free energy at 298.15 K (kcal/mol): -1990.644290664