Molecule SMILES: CC12CCOC1OC=N2
Rotational constants A, B, C (GHz): 2.27, 2.05338, 1.52569
Dipole moment mu (Debye): 1.0694
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 942.4383
Zero-point vibrational energy (Hartree): 0.149829
Internal energy at 0 K (Hartree): -439.121591
Internal energy at 298.15 K (Hartree): -439.114177
Enthalpy at 298.15 K (Hartree): -439.113233
Free energy at 298.15 K (Hartree): -439.153329
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1773.0160118471
Atomization energy at 298.15 K (kcal/mol): -1784.361374567
Atomization enthalpy at 298.15 K (kcal/mol): -1794.43728658
Atomization free energy at 298.15 K (kcal/mol): -1649.798344607