Molecule SMILES: COC(C=O)C1CCC1
Rotational constants A, B, C (GHz): 2.28303, 1.18836, 0.8344
Dipole moment mu (Debye): 1.8062
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1419.058
Zero-point vibrational energy (Hartree): 0.180183
Internal energy at 0 K (Hartree): -424.21079
Internal energy at 298.15 K (Hartree): -424.200776
Enthalpy at 298.15 K (Hartree): -424.199832
Free energy at 298.15 K (Hartree): -424.246861
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -1977.250738568
Atomization energy at 298.15 K (kcal/mol): -1989.6308636291
Atomization enthalpy at 298.15 K (kcal/mol): -2001.485763657
Atomization free energy at 298.15 K (kcal/mol): -1837.003732086