Molecule SMILES: CCn1c(=O)oc(n1)C
Rotational constants A, B, C (GHz): 2.67189, 1.34643, 0.95565
Dipole moment mu (Debye): 3.0335
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1243.8803
Zero-point vibrational energy (Hartree): 0.135605
Internal energy at 0 K (Hartree): -455.204154
Internal energy at 298.15 K (Hartree): -455.195266
Enthalpy at 298.15 K (Hartree): -455.194321
Free energy at 298.15 K (Hartree): -455.238501
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1676.22086607
Atomization energy at 298.15 K (kcal/mol): -1685.752100271
Atomization enthalpy at 298.15 K (kcal/mol): -1695.23438877
Atomization free energy at 298.15 K (kcal/mol): -1561.017743778