Molecule SMILES: C1OC2CCCC=C12
Rotational constants A, B, C (GHz): 3.93295, 1.95672, 1.40911
Dipole moment mu (Debye): 1.7981
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 894.7571
Zero-point vibrational energy (Hartree): 0.156395
Internal energy at 0 K (Hartree): -347.793032
Internal energy at 298.15 K (Hartree): -347.786371
Enthalpy at 298.15 K (Hartree): -347.785427
Free energy at 298.15 K (Hartree): -347.823628
Heat capacity at 298.15 K (cal/mol K): 26.519
Atomization energy at 0 K (kcal/mol): -1755.970357371
Atomization energy at 298.15 K (kcal/mol): -1767.788861877
Atomization enthalpy at 298.15 K (kcal/mol): -1777.865401399
Atomization free energy at 298.15 K (kcal/mol): -1635.041842963