Molecule SMILES: CCC1C2CC2OC1C
Rotational constants A, B, C (GHz): 2.33559, 1.43551, 1.07594
Dipole moment mu (Debye): 1.3987
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1242.2569
Zero-point vibrational energy (Hartree): 0.206255
Internal energy at 0 K (Hartree): -388.285182
Internal energy at 298.15 K (Hartree): -388.276048
Enthalpy at 298.15 K (Hartree): -388.275104
Free energy at 298.15 K (Hartree): -388.318877
Heat capacity at 298.15 K (cal/mol K): 35.583
Atomization energy at 0 K (kcal/mol): -2160.2656209451
Atomization energy at 298.15 K (kcal/mol): -2174.9756869231
Atomization enthalpy at 298.15 K (kcal/mol): -2188.016578961
Atomization free energy at 298.15 K (kcal/mol): -2005.4127149791