Molecule SMILES: CCC1OC2CC1C2C
Rotational constants A, B, C (GHz): 3.2825, 1.12523, 1.03804
Dipole moment mu (Debye): 1.5604
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1312.3155
Zero-point vibrational energy (Hartree): 0.206729
Internal energy at 0 K (Hartree): -388.277655
Internal energy at 298.15 K (Hartree): -388.26884
Enthalpy at 298.15 K (Hartree): -388.267896
Free energy at 298.15 K (Hartree): -388.310927
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -2155.542360702
Atomization energy at 298.15 K (kcal/mol): -2170.452602051
Atomization enthalpy at 298.15 K (kcal/mol): -2183.493494089
Atomization free energy at 298.15 K (kcal/mol): -2000.424018429