Molecule SMILES: CC1(C)C2CC1OCC2
Rotational constants A, B, C (GHz): 2.54849, 1.58534, 1.48269
Dipole moment mu (Debye): 1.3474
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1064.7875
Zero-point vibrational energy (Hartree): 0.207257
Internal energy at 0 K (Hartree): -388.283747
Internal energy at 298.15 K (Hartree): -388.275241
Enthalpy at 298.15 K (Hartree): -388.274297
Free energy at 298.15 K (Hartree): -388.31599
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -2159.3651455301
Atomization energy at 298.15 K (kcal/mol): -2174.4692871601
Atomization enthalpy at 298.15 K (kcal/mol): -2187.510179198
Atomization free energy at 298.15 K (kcal/mol): -2003.6010964961