Molecule SMILES: OC1COCCC=CC1
Rotational constants A, B, C (GHz): 2.45023, 1.41774, 1.01205
Dipole moment mu (Debye): 0.8784
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1217.4051
Zero-point vibrational energy (Hartree): 0.183896
Internal energy at 0 K (Hartree): -424.219152
Internal energy at 298.15 K (Hartree): -424.210564
Enthalpy at 298.15 K (Hartree): -424.20962
Free energy at 298.15 K (Hartree): -424.251917
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -1982.4979688261
Atomization energy at 298.15 K (kcal/mol): -1995.772921721
Atomization enthalpy at 298.15 K (kcal/mol): -2007.627821749
Atomization free energy at 298.15 K (kcal/mol): -1840.17641759