Molecule SMILES: C(OC1COC1)C1CN1
Rotational constants A, B, C (GHz): 6.00768, 0.6685, 0.63311
Dipole moment mu (Debye): 2.8074
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1760.6182
Zero-point vibrational energy (Hartree): 0.17071
Internal energy at 0 K (Hartree): -440.213563
Internal energy at 298.15 K (Hartree): -440.20445
Enthalpy at 298.15 K (Hartree): -440.203505
Free energy at 298.15 K (Hartree): -440.249279
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -1830.3866496811
Atomization energy at 298.15 K (kcal/mol): -1842.442980098
Atomization enthalpy at 298.15 K (kcal/mol): -1853.704256612
Atomization free energy at 298.15 K (kcal/mol): -1696.294251471