Molecule SMILES: OC(C=O)C1CCCC1
Rotational constants A, B, C (GHz): 3.24428, 1.05308, 0.96671
Dipole moment mu (Debye): 2.1159
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1306.3618
Zero-point vibrational energy (Hartree): 0.182975
Internal energy at 0 K (Hartree): -424.253567
Internal energy at 298.15 K (Hartree): -424.244542
Enthalpy at 298.15 K (Hartree): -424.243597
Free energy at 298.15 K (Hartree): -424.288224
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -2004.093691061
Atomization energy at 298.15 K (kcal/mol): -2017.094422523
Atomization enthalpy at 298.15 K (kcal/mol): -2028.948695042
Atomization free energy at 298.15 K (kcal/mol): -1862.959386853