Molecule SMILES: CC1=CCOCCCC1
Rotational constants A, B, C (GHz): 2.24123, 1.46556, 1.03984
Dipole moment mu (Debye): 1.5845
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1255.142
Zero-point vibrational energy (Hartree): 0.207364
Internal energy at 0 K (Hartree): -388.294847
Internal energy at 298.15 K (Hartree): -388.285866
Enthalpy at 298.15 K (Hartree): -388.284922
Free energy at 298.15 K (Hartree): -388.328088
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -2166.3304954301
Atomization energy at 298.15 K (kcal/mol): -2181.1365702851
Atomization enthalpy at 298.15 K (kcal/mol): -2194.177462323
Atomization free energy at 298.15 K (kcal/mol): -2011.192700378