Molecule SMILES: N=C1OCCCOC1=N
Rotational constants A, B, C (GHz): 2.34926, 1.73929, 1.28665
Dipole moment mu (Debye): 5.0653
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1022.1532
Zero-point vibrational energy (Hartree): 0.137958
Internal energy at 0 K (Hartree): -455.15081
Internal energy at 298.15 K (Hartree): -455.143021
Enthalpy at 298.15 K (Hartree): -455.142077
Free energy at 298.15 K (Hartree): -455.183253
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1642.747025974
Atomization energy at 298.15 K (kcal/mol): -1652.967892566
Atomization enthalpy at 298.15 K (kcal/mol): -1662.450808574
Atomization free energy at 298.15 K (kcal/mol): -1526.349126546