Molecule SMILES: CCC12CC1(C)OCO2
Rotational constants A, B, C (GHz): 2.51555, 1.46819, 1.12382
Dipole moment mu (Debye): 1.095
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1183.903
Zero-point vibrational energy (Hartree): 0.181249
Internal energy at 0 K (Hartree): -424.217946
Internal energy at 298.15 K (Hartree): -424.208741
Enthalpy at 298.15 K (Hartree): -424.207797
Free energy at 298.15 K (Hartree): -424.25158
Heat capacity at 298.15 K (cal/mol K): 34.966
Atomization energy at 0 K (kcal/mol): -1981.7411929721
Atomization energy at 298.15 K (kcal/mol): -1994.6289728141
Atomization enthalpy at 298.15 K (kcal/mol): -2006.4838728421
Atomization free energy at 298.15 K (kcal/mol): -1839.9649470571