Molecule SMILES: CCC1CCCC2OC12
Rotational constants A, B, C (GHz): 2.90846, 1.21474, 0.95107
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1328.8006
Zero-point vibrational energy (Hartree): 0.207538
Internal energy at 0 K (Hartree): -388.300458
Internal energy at 298.15 K (Hartree): -388.291642
Enthalpy at 298.15 K (Hartree): -388.290698
Free energy at 298.15 K (Hartree): -388.333977
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -2169.8514484291
Atomization energy at 298.15 K (kcal/mol): -2184.7610622691
Atomization enthalpy at 298.15 K (kcal/mol): -2197.801954307
Atomization free energy at 298.15 K (kcal/mol): -2014.8881008791