Molecule SMILES: CCC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 5.14693, 1.19728, 1.12257
Dipole moment mu (Debye): 1.4924
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1157.9504
Zero-point vibrational energy (Hartree): 0.176172
Internal energy at 0 K (Hartree): -348.980273
Internal energy at 298.15 K (Hartree): -348.971924
Enthalpy at 298.15 K (Hartree): -348.97098
Free energy at 298.15 K (Hartree): -349.013419
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1873.1231501261
Atomization energy at 298.15 K (kcal/mol): -1885.6595249281
Atomization enthalpy at 298.15 K (kcal/mol): -1896.92205646
Atomization free energy at 298.15 K (kcal/mol): -1740.4238218961