Molecule SMILES: OCC12CN1C(=N)OC2
Rotational constants A, B, C (GHz): 3.99928, 1.15309, 1.02653
Dipole moment mu (Debye): 3.5294
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1162.7149
Zero-point vibrational energy (Hartree): 0.136865
Internal energy at 0 K (Hartree): -455.125574
Internal energy at 298.15 K (Hartree): -455.117462
Enthalpy at 298.15 K (Hartree): -455.116517
Free energy at 298.15 K (Hartree): -455.1586
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1626.91120885
Atomization energy at 298.15 K (kcal/mol): -1636.929390035
Atomization enthalpy at 298.15 K (kcal/mol): -1646.411678534
Atomization free energy at 298.15 K (kcal/mol): -1510.879147169