Molecule SMILES: CCC1(CCCC1)OC
Rotational constants A, B, C (GHz): 2.24176, 1.29878, 1.09561
Dipole moment mu (Debye): 0.9795
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1308.76
Zero-point vibrational energy (Hartree): 0.229063
Internal energy at 0 K (Hartree): -389.504875
Internal energy at 298.15 K (Hartree): -389.494793
Enthalpy at 298.15 K (Hartree): -389.493849
Free energy at 298.15 K (Hartree): -389.54003
Heat capacity at 298.15 K (cal/mol K): 38.344
Atomization energy at 0 K (kcal/mol): -2297.7823357681
Atomization energy at 298.15 K (kcal/mol): -2313.6746287021
Atomization enthalpy at 298.15 K (kcal/mol): -2327.90151275
Atomization free energy at 298.15 K (kcal/mol): -2130.4746311701