Molecule SMILES: Cc1nc2cnoc2o1
Rotational constants A, B, C (GHz): 5.4694, 1.32169, 1.07157
Dipole moment mu (Debye): 2.9044
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1040.7689
Zero-point vibrational energy (Hartree): 0.090501
Internal energy at 0 K (Hartree): -452.73928
Internal energy at 298.15 K (Hartree): -452.73256
Enthalpy at 298.15 K (Hartree): -452.731616
Free energy at 298.15 K (Hartree): -452.770565
Heat capacity at 298.15 K (cal/mol K): 25.044
Atomization energy at 0 K (kcal/mol): -1385.1934870321
Atomization energy at 298.15 K (kcal/mol): -1392.530949769
Atomization enthalpy at 298.15 K (kcal/mol): -1399.641881757
Atomization free energy at 298.15 K (kcal/mol): -1294.810855726