Molecule SMILES: CCC1CC2C(CO)C12
Rotational constants A, B, C (GHz): 2.58899, 1.03245, 0.88961
Dipole moment mu (Debye): 1.2212
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1442.9603
Zero-point vibrational energy (Hartree): 0.205663
Internal energy at 0 K (Hartree): -388.253763
Internal energy at 298.15 K (Hartree): -388.244067
Enthalpy at 298.15 K (Hartree): -388.243123
Free energy at 298.15 K (Hartree): -388.288569
Heat capacity at 298.15 K (cal/mol K): 36.541
Atomization energy at 0 K (kcal/mol): -2140.5499156741
Atomization energy at 298.15 K (kcal/mol): -2154.9073215941
Atomization enthalpy at 298.15 K (kcal/mol): -2167.948213632
Atomization free energy at 298.15 K (kcal/mol): -1986.3941722071