Molecule SMILES: CCC1CCC1CC=O
Rotational constants A, B, C (GHz): 3.22452, 0.83292, 0.72889
Dipole moment mu (Debye): 2.8185
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1631.4328
Zero-point vibrational energy (Hartree): 0.204371
Internal energy at 0 K (Hartree): -388.296386
Internal energy at 298.15 K (Hartree): -388.286232
Enthalpy at 298.15 K (Hartree): -388.285288
Free energy at 298.15 K (Hartree): -388.33263
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -2167.296231781
Atomization energy at 298.15 K (kcal/mol): -2181.3662385791
Atomization enthalpy at 298.15 K (kcal/mol): -2194.407130617
Atomization free energy at 298.15 K (kcal/mol): -2014.0428462561