Molecule SMILES: C1CC2(CCC3OC23)O1
Rotational constants A, B, C (GHz): 3.40869, 1.39801, 1.26446
Dipole moment mu (Debye): 0.8848
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1059.1674
Zero-point vibrational energy (Hartree): 0.160476
Internal energy at 0 K (Hartree): -423.004215
Internal energy at 298.15 K (Hartree): -422.996646
Enthalpy at 298.15 K (Hartree): -422.995701
Free energy at 298.15 K (Hartree): -423.036613
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1847.9656868071
Atomization energy at 298.15 K (kcal/mol): -1860.1029658851
Atomization enthalpy at 298.15 K (kcal/mol): -1870.771246394
Atomization free energy at 298.15 K (kcal/mol): -1718.7848015401