Molecule SMILES: CCC1(CO)CCC1=O
Rotational constants A, B, C (GHz): 1.92485, 1.54077, 1.12409
Dipole moment mu (Debye): 3.1184
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1206.4968
Zero-point vibrational energy (Hartree): 0.180937
Internal energy at 0 K (Hartree): -424.237934
Internal energy at 298.15 K (Hartree): -424.228093
Enthalpy at 298.15 K (Hartree): -424.227148
Free energy at 298.15 K (Hartree): -424.27291
Heat capacity at 298.15 K (cal/mol K): 36.271
Atomization energy at 0 K (kcal/mol): -1994.2838428641
Atomization energy at 298.15 K (kcal/mol): -2006.772526982
Atomization enthalpy at 298.15 K (kcal/mol): -2018.626799501
Atomization free energy at 298.15 K (kcal/mol): -1853.3497140271