Molecule SMILES: CC(C)CCC1CCO1
Rotational constants A, B, C (GHz): 4.03958, 0.6639, 0.60104
Dipole moment mu (Debye): 1.5637
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1960.6258
Zero-point vibrational energy (Hartree): 0.227838
Internal energy at 0 K (Hartree): -389.485585
Internal energy at 298.15 K (Hartree): -389.474931
Enthalpy at 298.15 K (Hartree): -389.473987
Free energy at 298.15 K (Hartree): -389.52242
Heat capacity at 298.15 K (cal/mol K): 38.649
Atomization energy at 0 K (kcal/mol): -2285.6776871581
Atomization energy at 298.15 K (kcal/mol): -2301.2110449441
Atomization enthalpy at 298.15 K (kcal/mol): -2315.437928992
Atomization free energy at 298.15 K (kcal/mol): -2119.4241976801