Molecule SMILES: OCC12CC1COC=N2
Rotational constants A, B, C (GHz): 3.33839, 1.32983, 1.09928
Dipole moment mu (Debye): 2.8717
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1113.9235
Zero-point vibrational energy (Hartree): 0.149176
Internal energy at 0 K (Hartree): -439.078533
Internal energy at 298.15 K (Hartree): -439.070562
Enthalpy at 298.15 K (Hartree): -439.069618
Free energy at 298.15 K (Hartree): -439.111166
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1745.9967293251
Atomization energy at 298.15 K (kcal/mol): -1756.992569532
Atomization enthalpy at 298.15 K (kcal/mol): -1767.068481545
Atomization free energy at 298.15 K (kcal/mol): -1623.3406826401