Molecule SMILES: CC1(CCCC1)OC
Rotational constants A, B, C (GHz): 3.0482, 1.66811, 1.47802
Dipole moment mu (Debye): 1.001
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1009.8247
Zero-point vibrational energy (Hartree): 0.20042
Internal energy at 0 K (Hartree): -350.217769
Internal energy at 298.15 K (Hartree): -350.208877
Enthalpy at 298.15 K (Hartree): -350.207933
Free energy at 298.15 K (Hartree): -350.251479
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -2021.811407676
Atomization energy at 298.15 K (kcal/mol): -2035.784150579
Atomization enthalpy at 298.15 K (kcal/mol): -2048.232674121
Atomization free energy at 298.15 K (kcal/mol): -1876.09503275