Molecule SMILES: OCC12CCC1OC=N2
Rotational constants A, B, C (GHz): 2.73902, 1.55802, 1.23003
Dipole moment mu (Debye): 1.9964
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1045.7143
Zero-point vibrational energy (Hartree): 0.149147
Internal energy at 0 K (Hartree): -439.086149
Internal energy at 298.15 K (Hartree): -439.078315
Enthalpy at 298.15 K (Hartree): -439.077371
Free energy at 298.15 K (Hartree): -439.118909
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1750.7758378691
Atomization energy at 298.15 K (kcal/mol): -1761.857646809
Atomization enthalpy at 298.15 K (kcal/mol): -1771.9335588221
Atomization free energy at 298.15 K (kcal/mol): -1628.199484827