Molecule SMILES: O=C1CNC1C1COC1
Rotational constants A, B, C (GHz): 2.98267, 1.26039, 1.07632
Dipole moment mu (Debye): 4.1425
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1159.0342
Zero-point vibrational energy (Hartree): 0.147583
Internal energy at 0 K (Hartree): -439.044854
Internal energy at 298.15 K (Hartree): -439.03645
Enthalpy at 298.15 K (Hartree): -439.035506
Free energy at 298.15 K (Hartree): -439.079176
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1724.862853714
Atomization energy at 298.15 K (kcal/mol): -1735.5869825241
Atomization enthalpy at 298.15 K (kcal/mol): -1745.662894537
Atomization free energy at 298.15 K (kcal/mol): -1603.26666973