Molecule SMILES: OC1CC2CC1OC=N2
Rotational constants A, B, C (GHz): 2.52549, 1.87802, 1.6214
Dipole moment mu (Debye): 1.7529
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 911.8448
Zero-point vibrational energy (Hartree): 0.151248
Internal energy at 0 K (Hartree): -439.106296
Internal energy at 298.15 K (Hartree): -439.099315
Enthalpy at 298.15 K (Hartree): -439.098371
Free energy at 298.15 K (Hartree): -439.137499
Heat capacity at 298.15 K (cal/mol K): 28.488
Atomization energy at 0 K (kcal/mol): -1763.4182616921
Atomization energy at 298.15 K (kcal/mol): -1775.0353358091
Atomization enthalpy at 298.15 K (kcal/mol): -1785.111247822
Atomization free energy at 298.15 K (kcal/mol): -1639.864877137