Molecule SMILES: CCC1C2CC1C21CO1
Rotational constants A, B, C (GHz): 3.89273, 1.03692, 0.95403
Dipole moment mu (Debye): 1.91
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3438
Electronic spatial extent r2 (Bohr^2): 1327.395
Zero-point vibrational energy (Hartree): 0.182556
Internal energy at 0 K (Hartree): -387.014078
Internal energy at 298.15 K (Hartree): -387.005702
Enthalpy at 298.15 K (Hartree): -387.004758
Free energy at 298.15 K (Hartree): -387.047098
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1990.488040923
Atomization energy at 298.15 K (kcal/mol): -2003.8966532351
Atomization enthalpy at 298.15 K (kcal/mol): -2015.751553263
Atomization free energy at 298.15 K (kcal/mol): -1848.5825281541