Molecule SMILES: CC(=O)Oc1ncno1
Rotational constants A, B, C (GHz): 5.08006, 1.04591, 0.99987
Dipole moment mu (Debye): 2.871
Isotropic polarizability alpha (Bohr^3): 60.23
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1171.3322
Zero-point vibrational energy (Hartree): 0.088074
Internal energy at 0 K (Hartree): -489.908859
Internal energy at 298.15 K (Hartree): -489.900899
Enthalpy at 298.15 K (Hartree): -489.899955
Free energy at 298.15 K (Hartree): -489.943259
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1354.9299829801
Atomization energy at 298.15 K (kcal/mol): -1361.488707048
Atomization enthalpy at 298.15 K (kcal/mol): -1368.599639036
Atomization free energy at 298.15 K (kcal/mol): -1266.2460185371