Molecule SMILES: C1OCC1C1COC=N1
Rotational constants A, B, C (GHz): 4.49369, 1.02082, 0.88311
Dipole moment mu (Debye): 2.0661
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1280.026
Zero-point vibrational energy (Hartree): 0.149476
Internal energy at 0 K (Hartree): -439.069415
Internal energy at 298.15 K (Hartree): -439.061402
Enthalpy at 298.15 K (Hartree): -439.060457
Free energy at 298.15 K (Hartree): -439.103774
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1740.2751022631
Atomization energy at 298.15 K (kcal/mol): -1751.244587092
Atomization enthalpy at 298.15 K (kcal/mol): -1761.319871596
Atomization free energy at 298.15 K (kcal/mol): -1618.702136112