Molecule SMILES: c1coc2c1COC=N2
Rotational constants A, B, C (GHz): 3.8608, 1.6466, 1.16267
Dipole moment mu (Debye): 2.5589
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 965.1204
Zero-point vibrational energy (Hartree): 0.104172
Internal energy at 0 K (Hartree): -436.721527
Internal energy at 298.15 K (Hartree): -436.715065
Enthalpy at 298.15 K (Hartree): -436.714121
Free energy at 298.15 K (Hartree): -436.752926
Heat capacity at 298.15 K (cal/mol K): 24.548
Atomization energy at 0 K (kcal/mol): -1522.657491099
Atomization energy at 298.15 K (kcal/mol): -1531.0460314111
Atomization enthalpy at 298.15 K (kcal/mol): -1538.749959404
Atomization free energy at 298.15 K (kcal/mol): -1425.9690218521