Molecule SMILES: Cn1c(=O)oc(n1)O
Rotational constants A, B, C (GHz): 4.02515, 1.90574, 1.30406
Dipole moment mu (Debye): 1.4168
Isotropic polarizability alpha (Bohr^3): 52.55
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 855.2441
Zero-point vibrational energy (Hartree): 0.083887
Internal energy at 0 K (Hartree): -451.836251
Internal energy at 298.15 K (Hartree): -451.829047
Enthalpy at 298.15 K (Hartree): -451.828103
Free energy at 298.15 K (Hartree): -451.867863
Heat capacity at 298.15 K (cal/mol K): 25.269
Atomization energy at 0 K (kcal/mol): -1213.215860456
Atomization energy at 298.15 K (kcal/mol): -1219.359801075
Atomization enthalpy at 298.15 K (kcal/mol): -1225.878364567
Atomization free energy at 298.15 K (kcal/mol): -1131.909519326