Molecule SMILES: CC(=O)Oc1cnno1
Rotational constants A, B, C (GHz): 5.13767, 1.01805, 0.95676
Dipole moment mu (Debye): 5.0033
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1197.6151
Zero-point vibrational energy (Hartree): 0.086777
Internal energy at 0 K (Hartree): -489.883443
Internal energy at 298.15 K (Hartree): -489.875297
Enthalpy at 298.15 K (Hartree): -489.874352
Free energy at 298.15 K (Hartree): -489.917768
Heat capacity at 298.15 K (cal/mol K): 27.752
Atomization energy at 0 K (kcal/mol): -1338.9812142361
Atomization energy at 298.15 K (kcal/mol): -1345.42322163
Atomization enthalpy at 298.15 K (kcal/mol): -1352.533526109
Atomization free energy at 298.15 K (kcal/mol): -1250.2501866181