Molecule SMILES: CCC1(CC)OC2CC12
Rotational constants A, B, C (GHz): 1.92786, 1.70153, 1.13144
Dipole moment mu (Debye): 1.4661
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1220.0794
Zero-point vibrational energy (Hartree): 0.204412
Internal energy at 0 K (Hartree): -388.258492
Internal energy at 298.15 K (Hartree): -388.248903
Enthalpy at 298.15 K (Hartree): -388.247959
Free energy at 298.15 K (Hartree): -388.292608
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -2143.517405735
Atomization energy at 298.15 K (kcal/mol): -2157.9419551181
Atomization enthalpy at 298.15 K (kcal/mol): -2170.982847156
Atomization free energy at 298.15 K (kcal/mol): -1988.928681058