Molecule SMILES: CCCCC1OC2CC12
Rotational constants A, B, C (GHz): 4.9496, 0.67021, 0.64979
Dipole moment mu (Debye): 1.5226
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1845.4851
Zero-point vibrational energy (Hartree): 0.205158
Internal energy at 0 K (Hartree): -388.254976
Internal energy at 298.15 K (Hartree): -388.245442
Enthalpy at 298.15 K (Hartree): -388.244498
Free energy at 298.15 K (Hartree): -388.290151
Heat capacity at 298.15 K (cal/mol K): 35.638
Atomization energy at 0 K (kcal/mol): -2141.311084091
Atomization energy at 298.15 K (kcal/mol): -2155.7701464691
Atomization enthalpy at 298.15 K (kcal/mol): -2168.811038507
Atomization free energy at 298.15 K (kcal/mol): -1987.386891445