Molecule SMILES: CCC1CC2(C1)OC2C
Rotational constants A, B, C (GHz): 3.00149, 0.97252, 0.85409
Dipole moment mu (Debye): 1.8277
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1487.4296
Zero-point vibrational energy (Hartree): 0.203965
Internal energy at 0 K (Hartree): -388.275942
Internal energy at 298.15 K (Hartree): -388.266086
Enthalpy at 298.15 K (Hartree): -388.265142
Free energy at 298.15 K (Hartree): -388.311089
Heat capacity at 298.15 K (cal/mol K): 37.038
Atomization energy at 0 K (kcal/mol): -2154.4674377851
Atomization energy at 298.15 K (kcal/mol): -2168.7244422651
Atomization enthalpy at 298.15 K (kcal/mol): -2181.765334303
Atomization free energy at 298.15 K (kcal/mol): -2000.5256748871