Molecule SMILES: O=CC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.85573, 1.79943, 1.54889
Dipole moment mu (Debye): 2.227
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 789.3759
Zero-point vibrational energy (Hartree): 0.095746
Internal energy at 0 K (Hartree): -398.601837
Internal energy at 298.15 K (Hartree): -398.595476
Enthalpy at 298.15 K (Hartree): -398.594531
Free energy at 298.15 K (Hartree): -398.632415
Heat capacity at 298.15 K (cal/mol K): 23.694
Atomization energy at 0 K (kcal/mol): -1351.398989837
Atomization energy at 298.15 K (kcal/mol): -1358.9617283051
Atomization enthalpy at 298.15 K (kcal/mol): -1366.072660293
Atomization free energy at 298.15 K (kcal/mol): -1263.322454106