Molecule SMILES: CC1(CCOC12CC2)C
Rotational constants A, B, C (GHz): 2.00468, 1.82128, 1.36557
Dipole moment mu (Debye): 1.4328
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1105.909
Zero-point vibrational energy (Hartree): 0.20522
Internal energy at 0 K (Hartree): -388.290484
Internal energy at 298.15 K (Hartree): -388.281163
Enthalpy at 298.15 K (Hartree): -388.280219
Free energy at 298.15 K (Hartree): -388.324175
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -2163.592673663
Atomization energy at 298.15 K (kcal/mol): -2178.1853954581
Atomization enthalpy at 298.15 K (kcal/mol): -2191.226287496
Atomization free energy at 298.15 K (kcal/mol): -2008.7372576611