Molecule SMILES: CCC1C2CC1C2CO
Rotational constants A, B, C (GHz): 2.72146, 1.0011, 0.85615
Dipole moment mu (Debye): 1.6926
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1473.4275
Zero-point vibrational energy (Hartree): 0.206201
Internal energy at 0 K (Hartree): -388.231782
Internal energy at 298.15 K (Hartree): -388.22239
Enthalpy at 298.15 K (Hartree): -388.221446
Free energy at 298.15 K (Hartree): -388.266488
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -2126.7566403451
Atomization energy at 298.15 K (kcal/mol): -2141.3048090011
Atomization enthalpy at 298.15 K (kcal/mol): -2154.345701039
Atomization free energy at 298.15 K (kcal/mol): -1972.5381459781