Molecule SMILES: CCC1C2CC1(CO)C2
Rotational constants A, B, C (GHz): 3.00804, 1.04255, 0.90707
Dipole moment mu (Debye): 1.4608
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1408.759
Zero-point vibrational energy (Hartree): 0.205701
Internal energy at 0 K (Hartree): -388.238913
Internal energy at 298.15 K (Hartree): -388.229389
Enthalpy at 298.15 K (Hartree): -388.228445
Free energy at 298.15 K (Hartree): -388.273535
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -2131.2314070241
Atomization energy at 298.15 K (kcal/mol): -2145.6967444921
Atomization enthalpy at 298.15 K (kcal/mol): -2158.73763653
Atomization free energy at 298.15 K (kcal/mol): -1976.9602019011