Molecule SMILES: CC1CC(=NO)C(=N)O1
Rotational constants A, B, C (GHz): 2.83658, 1.31113, 1.02535
Dipole moment mu (Debye): 2.9564
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1178.4835
Zero-point vibrational energy (Hartree): 0.135754
Internal energy at 0 K (Hartree): -455.122622
Internal energy at 298.15 K (Hartree): -455.114119
Enthalpy at 298.15 K (Hartree): -455.113175
Free energy at 298.15 K (Hartree): -455.156086
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1625.058802282
Atomization energy at 298.15 K (kcal/mol): -1634.831627448
Atomization enthalpy at 298.15 K (kcal/mol): -1644.3145434561
Atomization free energy at 298.15 K (kcal/mol): -1509.3015895431