Molecule SMILES: CCCC1OC2(C)CC12
Rotational constants A, B, C (GHz): 4.32403, 0.81057, 0.75971
Dipole moment mu (Debye): 1.417
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1638.0424
Zero-point vibrational energy (Hartree): 0.204217
Internal energy at 0 K (Hartree): -388.265756
Internal energy at 298.15 K (Hartree): -388.255934
Enthalpy at 298.15 K (Hartree): -388.25499
Free energy at 298.15 K (Hartree): -388.300629
Heat capacity at 298.15 K (cal/mol K): 36.917
Atomization energy at 0 K (kcal/mol): -2148.0756311111
Atomization energy at 298.15 K (kcal/mol): -2162.3539708971
Atomization enthalpy at 298.15 K (kcal/mol): -2175.394862935
Atomization free energy at 298.15 K (kcal/mol): -1993.9619307471