Molecule SMILES: CCC1C2C3C1OC23C
Rotational constants A, B, C (GHz): 4.6276, 1.04827, 0.97543
Dipole moment mu (Debye): 1.6817
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1313.7389
Zero-point vibrational energy (Hartree): 0.18155
Internal energy at 0 K (Hartree): -387.033949
Internal energy at 298.15 K (Hartree): -387.025264
Enthalpy at 298.15 K (Hartree): -387.02432
Free energy at 298.15 K (Hartree): -387.067087
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -2002.9572722621
Atomization energy at 298.15 K (kcal/mol): -2016.1719842931
Atomization enthalpy at 298.15 K (kcal/mol): -2028.026884321
Atomization free energy at 298.15 K (kcal/mol): -1861.1258055551