Molecule SMILES: CC12OC(C1O)C2=NO
Rotational constants A, B, C (GHz): 2.98153, 1.23947, 1.04237
Dipole moment mu (Debye): 0.9176
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1159.4061
Zero-point vibrational energy (Hartree): 0.121582
Internal energy at 0 K (Hartree): -474.898104
Internal energy at 298.15 K (Hartree): -474.889532
Enthalpy at 298.15 K (Hartree): -474.888588
Free energy at 298.15 K (Hartree): -474.93111
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1496.4426751151
Atomization energy at 298.15 K (kcal/mol): -1505.283649416
Atomization enthalpy at 298.15 K (kcal/mol): -1514.173569419
Atomization free energy at 298.15 K (kcal/mol): -1387.1356273871