Molecule SMILES: CCC1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.22251, 1.33082, 1.27119
Dipole moment mu (Debye): 1.3915
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1122.7592
Zero-point vibrational energy (Hartree): 0.184634
Internal energy at 0 K (Hartree): -387.095264
Internal energy at 298.15 K (Hartree): -387.087491
Enthalpy at 298.15 K (Hartree): -387.086547
Free energy at 298.15 K (Hartree): -387.127392
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -2041.432986597
Atomization energy at 298.15 K (kcal/mol): -2055.219986836
Atomization enthalpy at 298.15 K (kcal/mol): -2067.074886864
Atomization free energy at 298.15 K (kcal/mol): -1898.9677358