Molecule SMILES: CCC1(CCC1O)C=O
Rotational constants A, B, C (GHz): 1.80808, 1.45147, 1.20782
Dipole moment mu (Debye): 1.6976
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1209.0577
Zero-point vibrational energy (Hartree): 0.1804
Internal energy at 0 K (Hartree): -424.226736
Internal energy at 298.15 K (Hartree): -424.216755
Enthalpy at 298.15 K (Hartree): -424.215811
Free energy at 298.15 K (Hartree): -424.261874
Heat capacity at 298.15 K (cal/mol K): 36.519
Atomization energy at 0 K (kcal/mol): -1987.2569970821
Atomization energy at 298.15 K (kcal/mol): -1999.6578299401
Atomization enthalpy at 298.15 K (kcal/mol): -2011.512729968
Atomization free energy at 298.15 K (kcal/mol): -1846.424524703