Molecule SMILES: CCC1(C)CC1C(C)O
Rotational constants A, B, C (GHz): 2.57402, 1.02634, 0.8592
Dipole moment mu (Debye): 1.3522
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1513.8101
Zero-point vibrational energy (Hartree): 0.226685
Internal energy at 0 K (Hartree): -389.488804
Internal energy at 298.15 K (Hartree): -389.477718
Enthalpy at 298.15 K (Hartree): -389.476774
Free energy at 298.15 K (Hartree): -389.524745
Heat capacity at 298.15 K (cal/mol K): 41.696
Atomization energy at 0 K (kcal/mol): -2287.6976386291
Atomization energy at 298.15 K (kcal/mol): -2302.9599125271
Atomization enthalpy at 298.15 K (kcal/mol): -2317.186796575
Atomization free energy at 298.15 K (kcal/mol): -2120.8831561051