Molecule SMILES: CCn1c(=O)oc(n1)O
Rotational constants A, B, C (GHz): 2.71231, 1.36562, 0.96402
Dipole moment mu (Debye): 1.481
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1182.0842
Zero-point vibrational energy (Hartree): 0.112328
Internal energy at 0 K (Hartree): -491.127951
Internal energy at 298.15 K (Hartree): -491.119491
Enthalpy at 298.15 K (Hartree): -491.118547
Free energy at 298.15 K (Hartree): -491.16178
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1492.069564894
Atomization energy at 298.15 K (kcal/mol): -1500.09163995
Atomization enthalpy at 298.15 K (kcal/mol): -1508.388563948
Atomization free energy at 298.15 K (kcal/mol): -1389.65633104