Molecule SMILES: CCCC1(C)OC2CC12
Rotational constants A, B, C (GHz): 2.92455, 1.05969, 0.93638
Dipole moment mu (Debye): 1.4634
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1403.1987
Zero-point vibrational energy (Hartree): 0.204208
Internal energy at 0 K (Hartree): -388.260558
Internal energy at 298.15 K (Hartree): -388.25093
Enthalpy at 298.15 K (Hartree): -388.249986
Free energy at 298.15 K (Hartree): -388.295002
Heat capacity at 298.15 K (cal/mol K): 36.923
Atomization energy at 0 K (kcal/mol): -2144.8138393291
Atomization energy at 298.15 K (kcal/mol): -2159.2139158611
Atomization enthalpy at 298.15 K (kcal/mol): -2172.254807899
Atomization free energy at 298.15 K (kcal/mol): -1990.4309376041