Molecule SMILES: C1NC11COC2COC12
Rotational constants A, B, C (GHz): 3.07775, 1.5917, 1.27338
Dipole moment mu (Debye): 1.2114
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1012.1944
Zero-point vibrational energy (Hartree): 0.149581
Internal energy at 0 K (Hartree): -439.034358
Internal energy at 298.15 K (Hartree): -439.027071
Enthalpy at 298.15 K (Hartree): -439.026127
Free energy at 298.15 K (Hartree): -439.066279
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1718.27651925
Atomization energy at 298.15 K (kcal/mol): -1729.701575613
Atomization enthalpy at 298.15 K (kcal/mol): -1739.777487626
Atomization free energy at 298.15 K (kcal/mol): -1595.173686157