Molecule SMILES: CCC1(CCC1)CCO
Rotational constants A, B, C (GHz): 2.08645, 1.09184, 0.85253
Dipole moment mu (Debye): 1.379
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1501.6225
Zero-point vibrational energy (Hartree): 0.22827
Internal energy at 0 K (Hartree): -389.480377
Internal energy at 298.15 K (Hartree): -389.469821
Enthalpy at 298.15 K (Hartree): -389.468877
Free energy at 298.15 K (Hartree): -389.515971
Heat capacity at 298.15 K (cal/mol K): 39.514
Atomization energy at 0 K (kcal/mol): -2282.409620286
Atomization energy at 298.15 K (kcal/mol): -2298.0044739541
Atomization enthalpy at 298.15 K (kcal/mol): -2312.231358002
Atomization free energy at 298.15 K (kcal/mol): -2115.377392139