Molecule SMILES: CC(=O)C1CCCO1
Rotational constants A, B, C (GHz): 3.92361, 1.54256, 1.33269
Dipole moment mu (Debye): 3.1321
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 985.1733
Zero-point vibrational energy (Hartree): 0.1536
Internal energy at 0 K (Hartree): -384.966453
Internal energy at 298.15 K (Hartree): -384.958201
Enthalpy at 298.15 K (Hartree): -384.957256
Free energy at 298.15 K (Hartree): -385.000113
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -1728.1177428971
Atomization energy at 298.15 K (kcal/mol): -1738.937253075
Atomization enthalpy at 298.15 K (kcal/mol): -1749.013165088
Atomization free energy at 298.15 K (kcal/mol): -1608.855892393